1-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-3-[[(2S)-oxolan-2-yl]methylcarbamothioylamino]thiourea

C15H28N4OS2 — CID 11933358

IUPAC1-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-3-[[(2S)-oxolan-2-yl]methylcarbamothioylamino]thiourea
SMILESC[C@@H]1[C@H](C)CCC[C@H]1NC(=S)NNC(=S)NC[C@@H]1CCCO1
InChIInChI=1S/C15H28N4OS2/c1-10-5-3-7-13(11(10)2)17-15(22)19-18-14(21)16-9-12-6-4-8-20-12/h10-13H,3-9H2,1-2H3,(H2,16,18,21)(H2,17,19,22)/t10-,11-,12+,13-/m1/s1
InChIKeyPBVUXOXNUKTXGT-FVCCEPFGSA-N
MW344.55 g/mol
LogP1.83
Rot. Bonds3

About 1-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-3-[[(2S)-oxolan-2-yl]methylcarbamothioylamino]thiourea

1-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-3-[[(2S)-oxolan-2-yl]methylcarbamothioylamino]thiourea (PubChem CID 11933358) has the molecular formula C15H28N4OS2 and a molecular weight of 344.55 g/mol. Its IUPAC name is 1-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-3-[[(2S)-oxolan-2-yl]methylcarbamothioylamino]thiourea.

Molecular Properties

Compound Name1-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-3-[[(2S)-oxolan-2-yl]methylcarbamothioylamino]thiourea
PubChem CID11933358
Molecular FormulaC15H28N4OS2
Molecular Weight344.55 g/mol
Exact Mass344.17
IUPAC Name1-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-3-[[(2S)-oxolan-2-yl]methylcarbamothioylamino]thiourea
SMILESC[C@@H]1[C@H](C)CCC[C@H]1NC(=S)NNC(=S)NC[C@@H]1CCCO1
InChIInChI=1S/C15H28N4OS2/c1-10-5-3-7-13(11(10)2)17-15(22)19-18-14(21)16-9-12-6-4-8-20-12/h10-13H,3-9H2,1-2H3,(H2,16,18,21)(H2,17,19,22)/t10-,11-,12+,13-/m1/s1
InChIKeyPBVUXOXNUKTXGT-FVCCEPFGSA-N
XLogP1.83
TPSA57.35 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.55
LogP ≤ 51.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-3-[[(2S)-oxolan-2-yl]methylcarbamothioylamino]thiourea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1,3-bis(oxolan-2-ylmethyl)thiourea
CID 19653607
1-butyl-3-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]carbamothioylamino]thiourea
CID 8789396
methyl N-(oxolan-2-ylmethylcarbamothioylamino)carbamate
CID 17373236
1-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-3-(3-methylsulfanylpropylcarbamothioylamino)thiourea
CID 11933372
1-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-3-(3-morpholin-4-ium-4-ylpropylcarbamothioylamino)thiourea
CID 11933350
2,3-dimethyl-N-(oxolan-2-ylmethyl)cyclopentan-1-amine
CID 64908944
1-[(2-hydroxy-2-methylpropanoyl)amino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 40645880
1-[2-[(1R,2R)-2-methylcyclohexyl]oxyethyl]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 97023445
1-[[(3R)-3-hydroxybutanoyl]amino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 27459491
1-[[(3R)-3-hydroxybutanoyl]amino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 27459483
1-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-3-methylthiourea
CID 7941565
1-(cyclohexanecarbonylamino)-3-[(1R,2R,3R)-2,3-dimethylcyclohexyl]thiourea
CID 11946131

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-3-[[(2S)-oxolan-2-yl]methylcarbamothioylamino]thiourea?
The IUPAC name of 1-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-3-[[(2S)-oxolan-2-yl]methylcarbamothioylamino]thiourea (CID 11933358) is 1-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-3-[[(2S)-oxolan-2-yl]methylcarbamothioylamino]thiourea.
What is the SMILES notation for 1-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-3-[[(2S)-oxolan-2-yl]methylcarbamothioylamino]thiourea?
The canonical SMILES for 1-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-3-[[(2S)-oxolan-2-yl]methylcarbamothioylamino]thiourea is C[C@@H]1[C@H](C)CCC[C@H]1NC(=S)NNC(=S)NC[C@@H]1CCCO1.
What is the InChIKey of 1-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-3-[[(2S)-oxolan-2-yl]methylcarbamothioylamino]thiourea?
The InChIKey is PBVUXOXNUKTXGT-FVCCEPFGSA-N. The full InChI is InChI=1S/C15H28N4OS2/c1-10-5-3-7-13(11(10)2)17-15(22)19-18-14(21)16-9-12-6-4-8-20-12/h10-13H,3-9H2,1-2H3,(H2,16,18,21)(H2,17,19,22)/t10-,11-,12+,13-/m1/s1.
What are the key properties of 1-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-3-[[(2S)-oxolan-2-yl]methylcarbamothioylamino]thiourea?
1-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-3-[[(2S)-oxolan-2-yl]methylcarbamothioylamino]thiourea has a molecular weight of 344.55 g/mol, XLogP of 1.83, 3 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-3-[[(2S)-oxolan-2-yl]methylcarbamothioylamino]thiourea is sourced from PubChem (CID 11933358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).