1-[[(1R)-cyclohex-3-en-1-yl]methyl]-3-propyl-1-(pyridin-3-ylmethyl)thiourea

C17H25N3S — CID 27492585

IUPAC1-[[(1R)-cyclohex-3-en-1-yl]methyl]-3-propyl-1-(pyridin-3-ylmethyl)thiourea
SMILESCCCNC(=S)N(Cc1cccnc1)C[C@H]1CC=CCC1
InChIInChI=1S/C17H25N3S/c1-2-10-19-17(21)20(13-15-7-4-3-5-8-15)14-16-9-6-11-18-12-16/h3-4,6,9,11-12,15H,2,5,7-8,10,13-14H2,1H3,(H,19,21)/t15-/m0/s1
InChIKeyBUBNAENHZIDTON-HNNXBMFYSA-N
MW303.47 g/mol
LogP3.52
Rot. Bonds6

About 1-[[(1R)-cyclohex-3-en-1-yl]methyl]-3-propyl-1-(pyridin-3-ylmethyl)thiourea

1-[[(1R)-cyclohex-3-en-1-yl]methyl]-3-propyl-1-(pyridin-3-ylmethyl)thiourea (PubChem CID 27492585) has the molecular formula C17H25N3S and a molecular weight of 303.47 g/mol. Its IUPAC name is 1-[[(1R)-cyclohex-3-en-1-yl]methyl]-3-propyl-1-(pyridin-3-ylmethyl)thiourea.

Molecular Properties

Compound Name1-[[(1R)-cyclohex-3-en-1-yl]methyl]-3-propyl-1-(pyridin-3-ylmethyl)thiourea
PubChem CID27492585
Molecular FormulaC17H25N3S
Molecular Weight303.47 g/mol
Exact Mass303.18
IUPAC Name1-[[(1R)-cyclohex-3-en-1-yl]methyl]-3-propyl-1-(pyridin-3-ylmethyl)thiourea
SMILESCCCNC(=S)N(Cc1cccnc1)C[C@H]1CC=CCC1
InChIInChI=1S/C17H25N3S/c1-2-10-19-17(21)20(13-15-7-4-3-5-8-15)14-16-9-6-11-18-12-16/h3-4,6,9,11-12,15H,2,5,7-8,10,13-14H2,1H3,(H,19,21)/t15-/m0/s1
InChIKeyBUBNAENHZIDTON-HNNXBMFYSA-N
XLogP3.52
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.47
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-(cyclohex-3-en-1-ylmethyl)-3-(4-ethoxyphenyl)-1-(pyridin-3-ylmethyl)thiourea
CID 3258546
3-[2-chloro-5-(trifluoromethyl)phenyl]-1-(cyclohex-3-en-1-ylmethyl)-1-(pyridin-3-ylmethyl)thiourea
CID 22781147
N-(cyclohex-3-en-1-ylmethyl)-N-(pyridin-3-ylmethyl)quinoline-6-carboxamide
CID 42794084
1-[(2-chloro-6-fluorophenyl)methyl]-3-propyl-1-(pyridin-3-ylmethyl)thiourea
CID 17387781
3-[3-(diethylamino)propyl]-1-[[4-(dimethylamino)phenyl]methyl]-1-(pyridin-3-ylmethyl)thiourea
CID 3257613
1-(cyclohex-3-en-1-ylmethyl)-1-(oxolan-2-ylmethyl)-3-pyridin-3-ylthiourea
CID 17370487
1-[[(1R)-cyclohex-3-en-1-yl]methyl]-3-(furan-2-ylmethyl)-1-[(4-methoxyphenyl)methyl]thiourea
CID 40617558
1-benzyl-3-cyclooctyl-1-(pyridin-3-ylmethyl)thiourea
CID 17065496
1-propyl-3-(pyridin-3-ylmethyl)thiourea
CID 19686579
1-methyl-3-propyl-1-(pyridin-3-ylmethyl)urea
CID 78786415
N-(2-cyanoethyl)-N-(pyridin-3-ylmethyl)cyclohex-3-ene-1-carboxamide
CID 60592086
2-[[benzyl(pyridin-3-ylmethyl)carbamothioyl]amino]-N-butan-2-ylacetamide
CID 5128589

Frequently Asked Questions

What is the IUPAC name of 1-[[(1R)-cyclohex-3-en-1-yl]methyl]-3-propyl-1-(pyridin-3-ylmethyl)thiourea?
The IUPAC name of 1-[[(1R)-cyclohex-3-en-1-yl]methyl]-3-propyl-1-(pyridin-3-ylmethyl)thiourea (CID 27492585) is 1-[[(1R)-cyclohex-3-en-1-yl]methyl]-3-propyl-1-(pyridin-3-ylmethyl)thiourea.
What is the SMILES notation for 1-[[(1R)-cyclohex-3-en-1-yl]methyl]-3-propyl-1-(pyridin-3-ylmethyl)thiourea?
The canonical SMILES for 1-[[(1R)-cyclohex-3-en-1-yl]methyl]-3-propyl-1-(pyridin-3-ylmethyl)thiourea is CCCNC(=S)N(Cc1cccnc1)C[C@H]1CC=CCC1.
What is the InChIKey of 1-[[(1R)-cyclohex-3-en-1-yl]methyl]-3-propyl-1-(pyridin-3-ylmethyl)thiourea?
The InChIKey is BUBNAENHZIDTON-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H25N3S/c1-2-10-19-17(21)20(13-15-7-4-3-5-8-15)14-16-9-6-11-18-12-16/h3-4,6,9,11-12,15H,2,5,7-8,10,13-14H2,1H3,(H,19,21)/t15-/m0/s1.
What are the key properties of 1-[[(1R)-cyclohex-3-en-1-yl]methyl]-3-propyl-1-(pyridin-3-ylmethyl)thiourea?
1-[[(1R)-cyclohex-3-en-1-yl]methyl]-3-propyl-1-(pyridin-3-ylmethyl)thiourea has a molecular weight of 303.47 g/mol, XLogP of 3.52, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(1R)-cyclohex-3-en-1-yl]methyl]-3-propyl-1-(pyridin-3-ylmethyl)thiourea is sourced from PubChem (CID 27492585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).