1-[(1S,2S,3S)-2,3-dimethylcyclohexyl]-3-[[2-(2-methyl-N-methylsulfonylanilino)acetyl]amino]thiourea

C19H30N4O3S2 — CID 11930417

IUPAC1-[(1S,2S,3S)-2,3-dimethylcyclohexyl]-3-[[2-(2-methyl-N-methylsulfonylanilino)acetyl]amino]thiourea
SMILESCc1ccccc1N(CC(=O)NNC(=S)N[C@H]1CCC[C@H](C)[C@@H]1C)S(C)(=O)=O
InChIInChI=1S/C19H30N4O3S2/c1-13-9-7-10-16(15(13)3)20-19(27)22-21-18(24)12-23(28(4,25)26)17-11-6-5-8-14(17)2/h5-6,8,11,13,15-16H,7,9-10,12H2,1-4H3,(H,21,24)(H2,20,22,27)/t13-,15-,16-/m0/s1
InChIKeyLAWGMQPBSUDREO-BPUTZDHNSA-N
MW426.61 g/mol
LogP2.08
Rot. Bonds5

About 1-[(1S,2S,3S)-2,3-dimethylcyclohexyl]-3-[[2-(2-methyl-N-methylsulfonylanilino)acetyl]amino]thiourea

1-[(1S,2S,3S)-2,3-dimethylcyclohexyl]-3-[[2-(2-methyl-N-methylsulfonylanilino)acetyl]amino]thiourea (PubChem CID 11930417) has the molecular formula C19H30N4O3S2 and a molecular weight of 426.61 g/mol. Its IUPAC name is 1-[(1S,2S,3S)-2,3-dimethylcyclohexyl]-3-[[2-(2-methyl-N-methylsulfonylanilino)acetyl]amino]thiourea.

Molecular Properties

Compound Name1-[(1S,2S,3S)-2,3-dimethylcyclohexyl]-3-[[2-(2-methyl-N-methylsulfonylanilino)acetyl]amino]thiourea
PubChem CID11930417
Molecular FormulaC19H30N4O3S2
Molecular Weight426.61 g/mol
Exact Mass426.18
IUPAC Name1-[(1S,2S,3S)-2,3-dimethylcyclohexyl]-3-[[2-(2-methyl-N-methylsulfonylanilino)acetyl]amino]thiourea
SMILESCc1ccccc1N(CC(=O)NNC(=S)N[C@H]1CCC[C@H](C)[C@@H]1C)S(C)(=O)=O
InChIInChI=1S/C19H30N4O3S2/c1-13-9-7-10-16(15(13)3)20-19(27)22-21-18(24)12-23(28(4,25)26)17-11-6-5-8-14(17)2/h5-6,8,11,13,15-16H,7,9-10,12H2,1-4H3,(H,21,24)(H2,20,22,27)/t13-,15-,16-/m0/s1
InChIKeyLAWGMQPBSUDREO-BPUTZDHNSA-N
XLogP2.08
TPSA90.54 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.61
LogP ≤ 52.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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,2S,3R)-2,3-dimethylcyclohexyl]-3-[3-(2-methylphenoxy)propanoylamino]thiourea
CID 11945769
1-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-3-(3-phenylpropanoylamino)thiourea
CID 11946125
1-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-3-[(4-oxo-4-phenylbutanoyl)amino]thiourea
CID 11946423
1-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-3-[(2-phenylsulfanylacetyl)amino]thiourea
CID 11945802
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
1-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-3-[(2-naphthalen-2-ylacetyl)amino]thiourea
CID 11945979
1-[[2-(2-chlorophenoxy)acetyl]amino]-3-[(1R,2R,3S)-2,3-dimethylcyclohexyl]thiourea
CID 11946461
1-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-3-[3-(2-fluorophenyl)propanoylamino]thiourea
CID 11943626
1-[[2-(4-chlorophenyl)acetyl]amino]-3-[(1S,2R,3R)-2,3-dimethylcyclohexyl]thiourea
CID 11946243
2-(2-methyl-N-methylsulfonylanilino)-N-(5-methyl-2-propan-2-ylcyclohexyl)acetamide
CID 55661395
1-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-3-[[2-(3-fluorophenyl)acetyl]amino]thiourea
CID 11946426

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2S,3S)-2,3-dimethylcyclohexyl]-3-[[2-(2-methyl-N-methylsulfonylanilino)acetyl]amino]thiourea?
The IUPAC name of 1-[(1S,2S,3S)-2,3-dimethylcyclohexyl]-3-[[2-(2-methyl-N-methylsulfonylanilino)acetyl]amino]thiourea (CID 11930417) is 1-[(1S,2S,3S)-2,3-dimethylcyclohexyl]-3-[[2-(2-methyl-N-methylsulfonylanilino)acetyl]amino]thiourea.
What is the SMILES notation for 1-[(1S,2S,3S)-2,3-dimethylcyclohexyl]-3-[[2-(2-methyl-N-methylsulfonylanilino)acetyl]amino]thiourea?
The canonical SMILES for 1-[(1S,2S,3S)-2,3-dimethylcyclohexyl]-3-[[2-(2-methyl-N-methylsulfonylanilino)acetyl]amino]thiourea is Cc1ccccc1N(CC(=O)NNC(=S)N[C@H]1CCC[C@H](C)[C@@H]1C)S(C)(=O)=O.
What is the InChIKey of 1-[(1S,2S,3S)-2,3-dimethylcyclohexyl]-3-[[2-(2-methyl-N-methylsulfonylanilino)acetyl]amino]thiourea?
The InChIKey is LAWGMQPBSUDREO-BPUTZDHNSA-N. The full InChI is InChI=1S/C19H30N4O3S2/c1-13-9-7-10-16(15(13)3)20-19(27)22-21-18(24)12-23(28(4,25)26)17-11-6-5-8-14(17)2/h5-6,8,11,13,15-16H,7,9-10,12H2,1-4H3,(H,21,24)(H2,20,22,27)/t13-,15-,16-/m0/s1.
What are the key properties of 1-[(1S,2S,3S)-2,3-dimethylcyclohexyl]-3-[[2-(2-methyl-N-methylsulfonylanilino)acetyl]amino]thiourea?
1-[(1S,2S,3S)-2,3-dimethylcyclohexyl]-3-[[2-(2-methyl-N-methylsulfonylanilino)acetyl]amino]thiourea has a molecular weight of 426.61 g/mol, XLogP of 2.08, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,2S,3S)-2,3-dimethylcyclohexyl]-3-[[2-(2-methyl-N-methylsulfonylanilino)acetyl]amino]thiourea is sourced from PubChem (CID 11930417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).