1-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-3-(2-phenylsulfanylethylcarbamothioylamino)thiourea

C18H28N4S3 — CID 11936534

IUPAC1-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-3-(2-phenylsulfanylethylcarbamothioylamino)thiourea
SMILESC[C@@H]1[C@H](C)CCC[C@H]1NC(=S)NNC(=S)NCCSc1ccccc1
InChIInChI=1S/C18H28N4S3/c1-13-7-6-10-16(14(13)2)20-18(24)22-21-17(23)19-11-12-25-15-8-4-3-5-9-15/h3-5,8-9,13-14,16H,6-7,10-12H2,1-2H3,(H2,19,21,23)(H2,20,22,24)/t13-,14-,16-/m1/s1
InChIKeyQRNPEYDLUFRLPX-IIAWOOMASA-N
MW396.65 g/mol
LogP3.45
Rot. Bonds5

About 1-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-3-(2-phenylsulfanylethylcarbamothioylamino)thiourea

1-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-3-(2-phenylsulfanylethylcarbamothioylamino)thiourea (PubChem CID 11936534) has the molecular formula C18H28N4S3 and a molecular weight of 396.65 g/mol. Its IUPAC name is 1-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-3-(2-phenylsulfanylethylcarbamothioylamino)thiourea.

Molecular Properties

Compound Name1-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-3-(2-phenylsulfanylethylcarbamothioylamino)thiourea
PubChem CID11936534
Molecular FormulaC18H28N4S3
Molecular Weight396.65 g/mol
Exact Mass396.15
IUPAC Name1-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-3-(2-phenylsulfanylethylcarbamothioylamino)thiourea
SMILESC[C@@H]1[C@H](C)CCC[C@H]1NC(=S)NNC(=S)NCCSc1ccccc1
InChIInChI=1S/C18H28N4S3/c1-13-7-6-10-16(14(13)2)20-18(24)22-21-17(23)19-11-12-25-15-8-4-3-5-9-15/h3-5,8-9,13-14,16H,6-7,10-12H2,1-2H3,(H2,19,21,23)(H2,20,22,24)/t13-,14-,16-/m1/s1
InChIKeyQRNPEYDLUFRLPX-IIAWOOMASA-N
XLogP3.45
TPSA48.12 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.65
LogP ≤ 53.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-3-[(2-phenylsulfanylacetyl)amino]thiourea
CID 11945802
1-cyclopentyl-3-(2-phenylsulfanylethylcarbamothioylamino)thiourea
CID 9094657
1-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-3-(3-methylsulfanylpropylcarbamothioylamino)thiourea
CID 11933372
1-butyl-3-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]carbamothioylamino]thiourea
CID 8789396
1-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-3-[(2,2-diphenylacetyl)amino]thiourea
CID 11946242
1-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-3-(3-phenylpropanoylamino)thiourea
CID 11946125
1,3-bis(2-phenylsulfanylethyl)thiourea
CID 9284073
1-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-3-[(4-oxo-4-phenylbutanoyl)amino]thiourea
CID 11946423
1-[(1S,2S,3S)-2,3-dimethylcyclohexyl]-3-[[(2R)-2-phenylpentanoyl]amino]thiourea
CID 11946404
1-[(1S,2S,3S)-2,3-dimethylcyclohexyl]-3-[[(2S)-2-phenylpentanoyl]amino]thiourea
CID 11946403
1-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-3-[(2-naphthalen-2-ylacetyl)amino]thiourea
CID 11945979
[2-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 3-phenylsulfanylpropanoate
CID 11925032

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-3-(2-phenylsulfanylethylcarbamothioylamino)thiourea?
The IUPAC name of 1-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-3-(2-phenylsulfanylethylcarbamothioylamino)thiourea (CID 11936534) is 1-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-3-(2-phenylsulfanylethylcarbamothioylamino)thiourea.
What is the SMILES notation for 1-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-3-(2-phenylsulfanylethylcarbamothioylamino)thiourea?
The canonical SMILES for 1-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-3-(2-phenylsulfanylethylcarbamothioylamino)thiourea is C[C@@H]1[C@H](C)CCC[C@H]1NC(=S)NNC(=S)NCCSc1ccccc1.
What is the InChIKey of 1-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-3-(2-phenylsulfanylethylcarbamothioylamino)thiourea?
The InChIKey is QRNPEYDLUFRLPX-IIAWOOMASA-N. The full InChI is InChI=1S/C18H28N4S3/c1-13-7-6-10-16(14(13)2)20-18(24)22-21-17(23)19-11-12-25-15-8-4-3-5-9-15/h3-5,8-9,13-14,16H,6-7,10-12H2,1-2H3,(H2,19,21,23)(H2,20,22,24)/t13-,14-,16-/m1/s1.
What are the key properties of 1-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-3-(2-phenylsulfanylethylcarbamothioylamino)thiourea?
1-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-3-(2-phenylsulfanylethylcarbamothioylamino)thiourea has a molecular weight of 396.65 g/mol, XLogP of 3.45, 5 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-(2-phenylsulfanylethylcarbamothioylamino)thiourea is sourced from PubChem (CID 11936534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).