1-[(1S,2R)-2-methylcyclohexyl]-3-[[2-(3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]thiourea

C18H24N4O3S — CID 8696392

IUPAC1-[(1S,2R)-2-methylcyclohexyl]-3-[[2-(3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]thiourea
SMILESC[C@@H]1CCCC[C@@H]1NC(=S)NNC(=O)CN1C(=O)COc2ccccc21
InChIInChI=1S/C18H24N4O3S/c1-12-6-2-3-7-13(12)19-18(26)21-20-16(23)10-22-14-8-4-5-9-15(14)25-11-17(22)24/h4-5,8-9,12-13H,2-3,6-7,10-11H2,1H3,(H,20,23)(H2,19,21,26)/t12-,13+/m1/s1
InChIKeyULESKKHDBMUUAH-OLZOCXBDSA-N
MW376.48 g/mol
LogP1.49
Rot. Bonds3

About 1-[(1S,2R)-2-methylcyclohexyl]-3-[[2-(3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]thiourea

1-[(1S,2R)-2-methylcyclohexyl]-3-[[2-(3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]thiourea (PubChem CID 8696392) has the molecular formula C18H24N4O3S and a molecular weight of 376.48 g/mol. Its IUPAC name is 1-[(1S,2R)-2-methylcyclohexyl]-3-[[2-(3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]thiourea.

Molecular Properties

Compound Name1-[(1S,2R)-2-methylcyclohexyl]-3-[[2-(3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]thiourea
PubChem CID8696392
Molecular FormulaC18H24N4O3S
Molecular Weight376.48 g/mol
Exact Mass376.16
IUPAC Name1-[(1S,2R)-2-methylcyclohexyl]-3-[[2-(3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]thiourea
SMILESC[C@@H]1CCCC[C@@H]1NC(=S)NNC(=O)CN1C(=O)COc2ccccc21
InChIInChI=1S/C18H24N4O3S/c1-12-6-2-3-7-13(12)19-18(26)21-20-16(23)10-22-14-8-4-5-9-15(14)25-11-17(22)24/h4-5,8-9,12-13H,2-3,6-7,10-11H2,1H3,(H,20,23)(H2,19,21,26)/t12-,13+/m1/s1
InChIKeyULESKKHDBMUUAH-OLZOCXBDSA-N
XLogP1.49
TPSA82.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.48
LogP ≤ 51.49
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'}

Analyze 1-[(1S,2R)-2-methylcyclohexyl]-3-[[2-(3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]thiourea with MolForge

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Related Compounds

N-[(1S,2R)-2-methylcyclohexyl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 6938468
1-(2-methylcyclohexyl)-3-[[2-(3-methyl-2-oxobenzimidazol-1-yl)acetyl]amino]thiourea
CID 55501458
N-[1-(cyclohexanecarbonyl)piperidin-4-yl]-2-(3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 47031609
(E)-3-(2-methylphenyl)-N'-[2-(3-oxo-1,4-benzoxazin-4-yl)acetyl]prop-2-enehydrazide
CID 9236639
1-[[2-(benzotriazol-1-yl)acetyl]amino]-3-[(1R,2S)-2-methylcyclohexyl]thiourea
CID 8627557
[2-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate
CID 11914464
2-(3-fluorophenyl)-N'-[2-(3-oxo-1,4-benzoxazin-4-yl)acetyl]acetohydrazide
CID 9237538
N-methyl-N-[2-[2-[(2-methylcyclohexyl)carbamothioyl]hydrazinyl]-2-oxoethyl]benzamide
CID 55577231
methyl 2-[[2-(3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]benzoate
CID 2992916
3-(furan-2-yl)-N'-[2-(3-oxo-1,4-benzoxazin-4-yl)acetyl]propanehydrazide
CID 17431901
1-[3-(3-oxo-1,4-benzoxazin-4-yl)propanoylamino]-3-phenylthiourea
CID 24644106
N-[(1S,2S)-2-methylcyclohexyl]-2-[7-methyl-3-oxo-6-(thiophene-2-carbonyl)-1,4-benzoxazin-4-yl]acetamide
CID 92554874

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2R)-2-methylcyclohexyl]-3-[[2-(3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]thiourea?
The IUPAC name of 1-[(1S,2R)-2-methylcyclohexyl]-3-[[2-(3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]thiourea (CID 8696392) is 1-[(1S,2R)-2-methylcyclohexyl]-3-[[2-(3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]thiourea.
What is the SMILES notation for 1-[(1S,2R)-2-methylcyclohexyl]-3-[[2-(3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]thiourea?
The canonical SMILES for 1-[(1S,2R)-2-methylcyclohexyl]-3-[[2-(3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]thiourea is C[C@@H]1CCCC[C@@H]1NC(=S)NNC(=O)CN1C(=O)COc2ccccc21.
What is the InChIKey of 1-[(1S,2R)-2-methylcyclohexyl]-3-[[2-(3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]thiourea?
The InChIKey is ULESKKHDBMUUAH-OLZOCXBDSA-N. The full InChI is InChI=1S/C18H24N4O3S/c1-12-6-2-3-7-13(12)19-18(26)21-20-16(23)10-22-14-8-4-5-9-15(14)25-11-17(22)24/h4-5,8-9,12-13H,2-3,6-7,10-11H2,1H3,(H,20,23)(H2,19,21,26)/t12-,13+/m1/s1.
What are the key properties of 1-[(1S,2R)-2-methylcyclohexyl]-3-[[2-(3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]thiourea?
1-[(1S,2R)-2-methylcyclohexyl]-3-[[2-(3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]thiourea has a molecular weight of 376.48 g/mol, XLogP of 1.49, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,2R)-2-methylcyclohexyl]-3-[[2-(3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]thiourea is sourced from PubChem (CID 8696392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).