1-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-3-[(2-methoxy-5-sulfamoylbenzoyl)amino]thiourea

C17H26N4O4S2 — CID 11945950

IUPAC1-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-3-[(2-methoxy-5-sulfamoylbenzoyl)amino]thiourea
SMILESCOc1ccc(S(N)(=O)=O)cc1C(=O)NNC(=S)N[C@H]1CCC[C@H](C)[C@H]1C
InChIInChI=1S/C17H26N4O4S2/c1-10-5-4-6-14(11(10)2)19-17(26)21-20-16(22)13-9-12(27(18,23)24)7-8-15(13)25-3/h7-11,14H,4-6H2,1-3H3,(H,20,22)(H2,18,23,24)(H2,19,21,26)/t10-,11+,14-/m0/s1
InChIKeyKVFNKBOTYQSPRA-WDMOLILDSA-N
MW414.55 g/mol
LogP1.28
Rot. Bonds4

About 1-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-3-[(2-methoxy-5-sulfamoylbenzoyl)amino]thiourea

1-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-3-[(2-methoxy-5-sulfamoylbenzoyl)amino]thiourea (PubChem CID 11945950) has the molecular formula C17H26N4O4S2 and a molecular weight of 414.55 g/mol. Its IUPAC name is 1-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-3-[(2-methoxy-5-sulfamoylbenzoyl)amino]thiourea.

Molecular Properties

Compound Name1-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-3-[(2-methoxy-5-sulfamoylbenzoyl)amino]thiourea
PubChem CID11945950
Molecular FormulaC17H26N4O4S2
Molecular Weight414.55 g/mol
Exact Mass414.14
IUPAC Name1-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-3-[(2-methoxy-5-sulfamoylbenzoyl)amino]thiourea
SMILESCOc1ccc(S(N)(=O)=O)cc1C(=O)NNC(=S)N[C@H]1CCC[C@H](C)[C@H]1C
InChIInChI=1S/C17H26N4O4S2/c1-10-5-4-6-14(11(10)2)19-17(26)21-20-16(22)13-9-12(27(18,23)24)7-8-15(13)25-3/h7-11,14H,4-6H2,1-3H3,(H,20,22)(H2,18,23,24)(H2,19,21,26)/t10-,11+,14-/m0/s1
InChIKeyKVFNKBOTYQSPRA-WDMOLILDSA-N
XLogP1.28
TPSA122.55 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.55
LogP ≤ 51.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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-[(3,4-dimethoxybenzoyl)amino]-3-[(1R,2R,3S)-2,3-dimethylcyclohexyl]thiourea
CID 11946300
1-[(3,4-dimethoxybenzoyl)amino]-3-[(1R,2R,3R)-2,3-dimethylcyclohexyl]thiourea
CID 11946299
1-[(5-chloro-2-methoxybenzoyl)amino]-3-[(1R,2R)-2-methylcyclohexyl]thiourea
CID 8728826
1-[(5-chloro-2-methoxybenzoyl)amino]-3-[(1S,2R)-2-methylcyclohexyl]thiourea
CID 8728831
1-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-3-[[2-(2-methoxy-5-methylphenyl)acetyl]amino]thiourea
CID 11937310
methyl 4-[[[(1S,2R,3R)-2,3-dimethylcyclohexyl]carbamothioylamino]carbamoyl]benzoate
CID 11946360
[2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-chloro-5-sulfamoylbenzoate
CID 11920413
1-[(5-chloro-2-fluorobenzoyl)amino]-3-[(1S,2R,3R)-2,3-dimethylcyclohexyl]thiourea
CID 11936447
1-[[2-(5-chloro-2-methoxyphenyl)acetyl]amino]-3-[(1S,2R,3S)-2,3-dimethylcyclohexyl]thiourea
CID 11936436
1-[(5-bromo-2-chlorobenzoyl)amino]-3-[(1R,2R,3S)-2,3-dimethylcyclohexyl]thiourea
CID 11946281
1-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-3-[[3-(methoxymethyl)benzoyl]amino]thiourea
CID 11937231
1-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-3-[(5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]thiourea
CID 11937262

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-3-[(2-methoxy-5-sulfamoylbenzoyl)amino]thiourea?
The IUPAC name of 1-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-3-[(2-methoxy-5-sulfamoylbenzoyl)amino]thiourea (CID 11945950) is 1-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-3-[(2-methoxy-5-sulfamoylbenzoyl)amino]thiourea.
What is the SMILES notation for 1-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-3-[(2-methoxy-5-sulfamoylbenzoyl)amino]thiourea?
The canonical SMILES for 1-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-3-[(2-methoxy-5-sulfamoylbenzoyl)amino]thiourea is COc1ccc(S(N)(=O)=O)cc1C(=O)NNC(=S)N[C@H]1CCC[C@H](C)[C@H]1C.
What is the InChIKey of 1-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-3-[(2-methoxy-5-sulfamoylbenzoyl)amino]thiourea?
The InChIKey is KVFNKBOTYQSPRA-WDMOLILDSA-N. The full InChI is InChI=1S/C17H26N4O4S2/c1-10-5-4-6-14(11(10)2)19-17(26)21-20-16(22)13-9-12(27(18,23)24)7-8-15(13)25-3/h7-11,14H,4-6H2,1-3H3,(H,20,22)(H2,18,23,24)(H2,19,21,26)/t10-,11+,14-/m0/s1.
What are the key properties of 1-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-3-[(2-methoxy-5-sulfamoylbenzoyl)amino]thiourea?
1-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-3-[(2-methoxy-5-sulfamoylbenzoyl)amino]thiourea has a molecular weight of 414.55 g/mol, XLogP of 1.28, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-3-[(2-methoxy-5-sulfamoylbenzoyl)amino]thiourea is sourced from PubChem (CID 11945950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).