1-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-3-[(2-phenylsulfanylacetyl)amino]thiourea

C17H25N3OS2 — CID 11945802

IUPAC1-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-3-[(2-phenylsulfanylacetyl)amino]thiourea
SMILESC[C@H]1[C@@H](NC(=S)NNC(=O)CSc2ccccc2)CCC[C@@H]1C
InChIInChI=1S/C17H25N3OS2/c1-12-7-6-10-15(13(12)2)18-17(22)20-19-16(21)11-23-14-8-4-3-5-9-14/h3-5,8-9,12-13,15H,6-7,10-11H2,1-2H3,(H,19,21)(H2,18,20,22)/t12-,13+,15-/m0/s1
InChIKeyDPXGDZCNLDCBDV-GUTXKFCHSA-N
MW351.54 g/mol
LogP3.10
Rot. Bonds4

About 1-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-3-[(2-phenylsulfanylacetyl)amino]thiourea

1-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-3-[(2-phenylsulfanylacetyl)amino]thiourea (PubChem CID 11945802) has the molecular formula C17H25N3OS2 and a molecular weight of 351.54 g/mol. Its IUPAC name is 1-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-3-[(2-phenylsulfanylacetyl)amino]thiourea.

Molecular Properties

Compound Name1-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-3-[(2-phenylsulfanylacetyl)amino]thiourea
PubChem CID11945802
Molecular FormulaC17H25N3OS2
Molecular Weight351.54 g/mol
Exact Mass351.14
IUPAC Name1-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-3-[(2-phenylsulfanylacetyl)amino]thiourea
SMILESC[C@H]1[C@@H](NC(=S)NNC(=O)CSc2ccccc2)CCC[C@@H]1C
InChIInChI=1S/C17H25N3OS2/c1-12-7-6-10-15(13(12)2)18-17(22)20-19-16(21)11-23-14-8-4-3-5-9-14/h3-5,8-9,12-13,15H,6-7,10-11H2,1-2H3,(H,19,21)(H2,18,20,22)/t12-,13+,15-/m0/s1
InChIKeyDPXGDZCNLDCBDV-GUTXKFCHSA-N
XLogP3.10
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.54
LogP ≤ 53.10
H-Bond Donors ≤ 53
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'}

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Related Compounds

1-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-3-(2-phenylsulfanylethylcarbamothioylamino)thiourea
CID 11936534
1-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetyl]amino]-3-[(1R,2R,3R)-2,3-dimethylcyclohexyl]thiourea
CID 11945831
1-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-3-(3-phenylpropanoylamino)thiourea
CID 11946125
1-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-3-[(2-naphthalen-2-ylacetyl)amino]thiourea
CID 11945979
1-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-3-[(4-oxo-4-phenylbutanoyl)amino]thiourea
CID 11946423
1-[[2-(4-chlorophenyl)sulfanylacetyl]amino]-3-[(1S,2S)-2-methylcyclohexyl]thiourea
CID 8730613
1-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-3-[(2,2-diphenylacetyl)amino]thiourea
CID 11946242
1-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-3-[(4-naphthalen-2-yl-4-oxobutanoyl)amino]thiourea
CID 11936488
N-[(1S)-3-[2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]carbamothioyl]hydrazinyl]-3-oxo-1-phenylpropyl]acetamide
CID 11946157
1-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-3-[[2-(2-fluorophenyl)acetyl]amino]thiourea
CID 11946342
1-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-3-[[2-(2-methoxyphenyl)acetyl]amino]thiourea
CID 11945809
2-[2-[2-[[(1S,2S,3R)-2,3-dimethylcyclohexyl]carbamothioyl]hydrazinyl]-2-oxoethyl]sulfanyl-N-(3-methylphenyl)acetamide
CID 11945937

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-3-[(2-phenylsulfanylacetyl)amino]thiourea?
The IUPAC name of 1-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-3-[(2-phenylsulfanylacetyl)amino]thiourea (CID 11945802) is 1-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-3-[(2-phenylsulfanylacetyl)amino]thiourea.
What is the SMILES notation for 1-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-3-[(2-phenylsulfanylacetyl)amino]thiourea?
The canonical SMILES for 1-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-3-[(2-phenylsulfanylacetyl)amino]thiourea is C[C@H]1[C@@H](NC(=S)NNC(=O)CSc2ccccc2)CCC[C@@H]1C.
What is the InChIKey of 1-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-3-[(2-phenylsulfanylacetyl)amino]thiourea?
The InChIKey is DPXGDZCNLDCBDV-GUTXKFCHSA-N. The full InChI is InChI=1S/C17H25N3OS2/c1-12-7-6-10-15(13(12)2)18-17(22)20-19-16(21)11-23-14-8-4-3-5-9-14/h3-5,8-9,12-13,15H,6-7,10-11H2,1-2H3,(H,19,21)(H2,18,20,22)/t12-,13+,15-/m0/s1.
What are the key properties of 1-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-3-[(2-phenylsulfanylacetyl)amino]thiourea?
1-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-3-[(2-phenylsulfanylacetyl)amino]thiourea has a molecular weight of 351.54 g/mol, XLogP of 3.10, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-3-[(2-phenylsulfanylacetyl)amino]thiourea is sourced from PubChem (CID 11945802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).