1-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-3-[(5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]thiourea

C19H27N3O4S — CID 11937262

IUPAC1-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-3-[(5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]thiourea
SMILESCOc1cc(C(=O)NNC(=S)N[C@H]2CCC[C@@H](C)[C@H]2C)cc2c1OCCO2
InChIInChI=1S/C19H27N3O4S/c1-11-5-4-6-14(12(11)2)20-19(27)22-21-18(23)13-9-15(24-3)17-16(10-13)25-7-8-26-17/h9-12,14H,4-8H2,1-3H3,(H,21,23)(H2,20,22,27)/t11-,12-,14+/m1/s1
InChIKeyMIBPKZKPZBVIPT-BZPMIXESSA-N
MW393.51 g/mol
LogP2.40
Rot. Bonds3

About 1-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-3-[(5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]thiourea

1-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-3-[(5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]thiourea (PubChem CID 11937262) has the molecular formula C19H27N3O4S and a molecular weight of 393.51 g/mol. Its IUPAC name is 1-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-3-[(5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]thiourea.

Molecular Properties

Compound Name1-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-3-[(5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]thiourea
PubChem CID11937262
Molecular FormulaC19H27N3O4S
Molecular Weight393.51 g/mol
Exact Mass393.17
IUPAC Name1-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-3-[(5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]thiourea
SMILESCOc1cc(C(=O)NNC(=S)N[C@H]2CCC[C@@H](C)[C@H]2C)cc2c1OCCO2
InChIInChI=1S/C19H27N3O4S/c1-11-5-4-6-14(12(11)2)20-19(27)22-21-18(23)13-9-15(24-3)17-16(10-13)25-7-8-26-17/h9-12,14H,4-8H2,1-3H3,(H,21,23)(H2,20,22,27)/t11-,12-,14+/m1/s1
InChIKeyMIBPKZKPZBVIPT-BZPMIXESSA-N
XLogP2.40
TPSA80.85 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.51
LogP ≤ 52.40
H-Bond Donors ≤ 53
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
5-methoxy-N-(2-methylcyclohexyl)-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 51200423
1-[(1S,2R)-2-methylcyclohexyl]-3-[(3,4,5-trimethoxybenzoyl)amino]thiourea
CID 8624992
methyl 4-[[[(1S,2R,3R)-2,3-dimethylcyclohexyl]carbamothioylamino]carbamoyl]benzoate
CID 11946360
5-methoxy-N'-(3,4,5-trimethoxybenzoyl)-2,3-dihydro-1,4-benzodioxine-7-carbohydrazide
CID 9273653
N-cyclohexyl-5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 8777048
N-[2-(aminomethyl)cyclopentyl]-5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 119604984
1-[(3,4-dimethoxybenzoyl)amino]-3-[(1R,2R)-2-methylcyclohexyl]thiourea
CID 8625077
5-methoxy-N'-(4-methylbenzoyl)-2,3-dihydro-1,4-benzodioxine-7-carbohydrazide
CID 9366364
5-methoxy-N-propan-2-yl-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 17394860
1-[(4-chlorobenzoyl)amino]-3-[(1R,2R,3S)-2,3-dimethylcyclohexyl]thiourea
CID 11946080

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-3-[(5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]thiourea?
The IUPAC name of 1-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-3-[(5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]thiourea (CID 11937262) is 1-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-3-[(5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]thiourea.
What is the SMILES notation for 1-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-3-[(5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]thiourea?
The canonical SMILES for 1-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-3-[(5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]thiourea is COc1cc(C(=O)NNC(=S)N[C@H]2CCC[C@@H](C)[C@H]2C)cc2c1OCCO2.
What is the InChIKey of 1-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-3-[(5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]thiourea?
The InChIKey is MIBPKZKPZBVIPT-BZPMIXESSA-N. The full InChI is InChI=1S/C19H27N3O4S/c1-11-5-4-6-14(12(11)2)20-19(27)22-21-18(23)13-9-15(24-3)17-16(10-13)25-7-8-26-17/h9-12,14H,4-8H2,1-3H3,(H,21,23)(H2,20,22,27)/t11-,12-,14+/m1/s1.
What are the key properties of 1-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-3-[(5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]thiourea?
1-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-3-[(5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]thiourea has a molecular weight of 393.51 g/mol, XLogP of 2.40, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-3-[(5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]thiourea is sourced from PubChem (CID 11937262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).