1-cyclohexyl-3-[[2-[[5-(1-methylpyrazol-3-yl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiourea

C20H30N8O2S2 — CID 51618605

IUPAC1-cyclohexyl-3-[[2-[[5-(1-methylpyrazol-3-yl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiourea
SMILESCn1ccc(-c2nnc(SCC(=O)NNC(=S)NC3CCCCC3)n2C[C@@H]2CCCO2)n1
InChIInChI=1S/C20H30N8O2S2/c1-27-10-9-16(26-27)18-23-25-20(28(18)12-15-8-5-11-30-15)32-13-17(29)22-24-19(31)21-14-6-3-2-4-7-14/h9-10,14-15H,2-8,11-13H2,1H3,(H,22,29)(H2,21,24,31)/t15-/m0/s1
InChIKeyONBSHOXUWUFPPY-HNNXBMFYSA-N
MW478.65 g/mol
LogP1.78
Rot. Bonds7

About 1-cyclohexyl-3-[[2-[[5-(1-methylpyrazol-3-yl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiourea

1-cyclohexyl-3-[[2-[[5-(1-methylpyrazol-3-yl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiourea (PubChem CID 51618605) has the molecular formula C20H30N8O2S2 and a molecular weight of 478.65 g/mol. Its IUPAC name is 1-cyclohexyl-3-[[2-[[5-(1-methylpyrazol-3-yl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiourea.

Molecular Properties

Compound Name1-cyclohexyl-3-[[2-[[5-(1-methylpyrazol-3-yl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiourea
PubChem CID51618605
Molecular FormulaC20H30N8O2S2
Molecular Weight478.65 g/mol
Exact Mass478.19
IUPAC Name1-cyclohexyl-3-[[2-[[5-(1-methylpyrazol-3-yl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiourea
SMILESCn1ccc(-c2nnc(SCC(=O)NNC(=S)NC3CCCCC3)n2C[C@@H]2CCCO2)n1
InChIInChI=1S/C20H30N8O2S2/c1-27-10-9-16(26-27)18-23-25-20(28(18)12-15-8-5-11-30-15)32-13-17(29)22-24-19(31)21-14-6-3-2-4-7-14/h9-10,14-15H,2-8,11-13H2,1H3,(H,22,29)(H2,21,24,31)/t15-/m0/s1
InChIKeyONBSHOXUWUFPPY-HNNXBMFYSA-N
XLogP1.78
TPSA110.92 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.65
LogP ≤ 51.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 1-cyclohexyl-3-[[2-[[5-(1-methylpyrazol-3-yl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiourea with MolForge

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Related Compounds

1-cyclohexyl-3-[[2-[[5-(1-methylpyrazol-3-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiourea
CID 19575816
1-(2,5-dimethylphenyl)-3-[[2-[[5-(1-methylpyrazol-3-yl)-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiourea
CID 51621883
N-cyclopentyl-2-[[5-methyl-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 51686403
N-cycloheptyl-2-[[4-(oxolan-2-ylmethyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19716990
N-cyclohexyl-2-[[5-[(2,4-dimethylanilino)methyl]-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 93072002
N-cyclopentyl-2-[[4-(oxolan-2-ylmethyl)-5-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19716998
N-cyclopropyl-2-[[5-(4-methoxyphenyl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7459395
N-cyclopropyl-2-[[4-(oxolan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19725395
N-cyclopropyl-2-[[4-[[(2R)-oxolan-2-yl]methyl]-5-propyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 51686747
2-[[5-(3-aminothieno[2,3-b]pyridin-2-yl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclohexylacetamide
CID 53046827
N-[(1S,2R)-2-methylcyclohexyl]-2-[[5-(2-methylfuran-3-yl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7391068
N-cycloheptyl-2-[4-oxo-3-[[(2R)-oxolan-2-yl]methyl]quinazolin-2-yl]sulfanylacetamide
CID 7515508

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-3-[[2-[[5-(1-methylpyrazol-3-yl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiourea?
The IUPAC name of 1-cyclohexyl-3-[[2-[[5-(1-methylpyrazol-3-yl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiourea (CID 51618605) is 1-cyclohexyl-3-[[2-[[5-(1-methylpyrazol-3-yl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiourea.
What is the SMILES notation for 1-cyclohexyl-3-[[2-[[5-(1-methylpyrazol-3-yl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiourea?
The canonical SMILES for 1-cyclohexyl-3-[[2-[[5-(1-methylpyrazol-3-yl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiourea is Cn1ccc(-c2nnc(SCC(=O)NNC(=S)NC3CCCCC3)n2C[C@@H]2CCCO2)n1.
What is the InChIKey of 1-cyclohexyl-3-[[2-[[5-(1-methylpyrazol-3-yl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiourea?
The InChIKey is ONBSHOXUWUFPPY-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H30N8O2S2/c1-27-10-9-16(26-27)18-23-25-20(28(18)12-15-8-5-11-30-15)32-13-17(29)22-24-19(31)21-14-6-3-2-4-7-14/h9-10,14-15H,2-8,11-13H2,1H3,(H,22,29)(H2,21,24,31)/t15-/m0/s1.
What are the key properties of 1-cyclohexyl-3-[[2-[[5-(1-methylpyrazol-3-yl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiourea?
1-cyclohexyl-3-[[2-[[5-(1-methylpyrazol-3-yl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiourea has a molecular weight of 478.65 g/mol, XLogP of 1.78, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-3-[[2-[[5-(1-methylpyrazol-3-yl)-4-[[(2S)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]thiourea is sourced from PubChem (CID 51618605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).