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

C19H23N3O3S — CID 11946375

IUPAC1-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-3-[(2-oxochromene-3-carbonyl)amino]thiourea
SMILESC[C@@H]1[C@@H](C)CCC[C@H]1NC(=S)NNC(=O)c1cc2ccccc2oc1=O
InChIInChI=1S/C19H23N3O3S/c1-11-6-5-8-15(12(11)2)20-19(26)22-21-17(23)14-10-13-7-3-4-9-16(13)25-18(14)24/h3-4,7,9-12,15H,5-6,8H2,1-2H3,(H,21,23)(H2,20,22,26)/t11-,12+,15+/m0/s1
InChIKeyXFBBMHNZTYWJTR-YWPYICTPSA-N
MW373.48 g/mol
LogP2.73
Rot. Bonds2

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

1-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-3-[(2-oxochromene-3-carbonyl)amino]thiourea (PubChem CID 11946375) has the molecular formula C19H23N3O3S and a molecular weight of 373.48 g/mol. Its IUPAC name is 1-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-3-[(2-oxochromene-3-carbonyl)amino]thiourea.

Molecular Properties

Compound Name1-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-3-[(2-oxochromene-3-carbonyl)amino]thiourea
PubChem CID11946375
Molecular FormulaC19H23N3O3S
Molecular Weight373.48 g/mol
Exact Mass373.15
IUPAC Name1-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-3-[(2-oxochromene-3-carbonyl)amino]thiourea
SMILESC[C@@H]1[C@@H](C)CCC[C@H]1NC(=S)NNC(=O)c1cc2ccccc2oc1=O
InChIInChI=1S/C19H23N3O3S/c1-11-6-5-8-15(12(11)2)20-19(26)22-21-17(23)14-10-13-7-3-4-9-16(13)25-18(14)24/h3-4,7,9-12,15H,5-6,8H2,1-2H3,(H,21,23)(H2,20,22,26)/t11-,12+,15+/m0/s1
InChIKeyXFBBMHNZTYWJTR-YWPYICTPSA-N
XLogP2.73
TPSA83.37 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.48
LogP ≤ 52.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', '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

[2-[[(1S,2R,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-oxochromene-3-carboxylate
CID 11913970
[(2R)-1-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 2-oxochromene-3-carboxylate
CID 11932253
1-[(1S,2S,3S)-2,3-dimethylcyclohexyl]-3-[(2-methylquinoline-4-carbonyl)amino]thiourea
CID 11946049
1-[(5-bromo-2-chlorobenzoyl)amino]-3-[(1R,2R,3S)-2,3-dimethylcyclohexyl]thiourea
CID 11946281
N-(2-hydroxycyclohexyl)-2-oxochromene-3-carboxamide
CID 62365593
1-[(5-chloro-2-fluorobenzoyl)amino]-3-[(1S,2R,3R)-2,3-dimethylcyclohexyl]thiourea
CID 11936447
[(2-oxochromene-3-carbonyl)amino]thiourea
CID 14494824
1-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-3-[(2-naphthalen-2-ylacetyl)amino]thiourea
CID 11945979
1-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-3-[(2,2-diphenylacetyl)amino]thiourea
CID 11946242
[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-oxochromene-3-carboxylate
CID 7785508
1-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-3-[(3-phenyl-1H-pyrazole-5-carbonyl)amino]thiourea
CID 11934609
methyl 4-[[[(1S,2R,3R)-2,3-dimethylcyclohexyl]carbamothioylamino]carbamoyl]benzoate
CID 11946360

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-3-[(2-oxochromene-3-carbonyl)amino]thiourea?
The IUPAC name of 1-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-3-[(2-oxochromene-3-carbonyl)amino]thiourea (CID 11946375) is 1-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-3-[(2-oxochromene-3-carbonyl)amino]thiourea.
What is the SMILES notation for 1-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-3-[(2-oxochromene-3-carbonyl)amino]thiourea?
The canonical SMILES for 1-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-3-[(2-oxochromene-3-carbonyl)amino]thiourea is C[C@@H]1[C@@H](C)CCC[C@H]1NC(=S)NNC(=O)c1cc2ccccc2oc1=O.
What is the InChIKey of 1-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-3-[(2-oxochromene-3-carbonyl)amino]thiourea?
The InChIKey is XFBBMHNZTYWJTR-YWPYICTPSA-N. The full InChI is InChI=1S/C19H23N3O3S/c1-11-6-5-8-15(12(11)2)20-19(26)22-21-17(23)14-10-13-7-3-4-9-16(13)25-18(14)24/h3-4,7,9-12,15H,5-6,8H2,1-2H3,(H,21,23)(H2,20,22,26)/t11-,12+,15+/m0/s1.
What are the key properties of 1-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-3-[(2-oxochromene-3-carbonyl)amino]thiourea?
1-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-3-[(2-oxochromene-3-carbonyl)amino]thiourea has a molecular weight of 373.48 g/mol, XLogP of 2.73, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-3-[(2-oxochromene-3-carbonyl)amino]thiourea is sourced from PubChem (CID 11946375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).