1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[[(1S,2R)-2-methylcyclohexyl]carbamothioylamino]thiourea

C19H30N4O2S2 — CID 8788628

IUPAC1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[[(1S,2R)-2-methylcyclohexyl]carbamothioylamino]thiourea
SMILESCOc1ccc(CCNC(=S)NNC(=S)N[C@H]2CCCC[C@H]2C)cc1OC
InChIInChI=1S/C19H30N4O2S2/c1-13-6-4-5-7-15(13)21-19(27)23-22-18(26)20-11-10-14-8-9-16(24-2)17(12-14)25-3/h8-9,12-13,15H,4-7,10-11H2,1-3H3,(H2,20,22,26)(H2,21,23,27)/t13-,15+/m1/s1
InChIKeyLDBRZEWAFZKTAQ-HIFRSBDPSA-N
MW410.61 g/mol
LogP2.67
Rot. Bonds6

About 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[[(1S,2R)-2-methylcyclohexyl]carbamothioylamino]thiourea

1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[[(1S,2R)-2-methylcyclohexyl]carbamothioylamino]thiourea (PubChem CID 8788628) has the molecular formula C19H30N4O2S2 and a molecular weight of 410.61 g/mol. Its IUPAC name is 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[[(1S,2R)-2-methylcyclohexyl]carbamothioylamino]thiourea.

Molecular Properties

Compound Name1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[[(1S,2R)-2-methylcyclohexyl]carbamothioylamino]thiourea
PubChem CID8788628
Molecular FormulaC19H30N4O2S2
Molecular Weight410.61 g/mol
Exact Mass410.18
IUPAC Name1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[[(1S,2R)-2-methylcyclohexyl]carbamothioylamino]thiourea
SMILESCOc1ccc(CCNC(=S)NNC(=S)N[C@H]2CCCC[C@H]2C)cc1OC
InChIInChI=1S/C19H30N4O2S2/c1-13-6-4-5-7-15(13)21-19(27)23-22-18(26)20-11-10-14-8-9-16(24-2)17(12-14)25-3/h8-9,12-13,15H,4-7,10-11H2,1-3H3,(H2,20,22,26)(H2,21,23,27)/t13-,15+/m1/s1
InChIKeyLDBRZEWAFZKTAQ-HIFRSBDPSA-N
XLogP2.67
TPSA66.58 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.61
LogP ≤ 52.67
H-Bond Donors ≤ 54
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-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(1S,2R)-2-methylcyclohexyl]thiourea
CID 8618263
N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-[(1S,2R)-2-methylcyclohexyl]oxamide
CID 40720382
1-[(3,4-dimethoxybenzoyl)amino]-3-[(1R,2R)-2-methylcyclohexyl]thiourea
CID 8625077
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylcyclopentan-1-amine
CID 65046529
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylcyclohexan-1-amine;oxalic acid
CID 171324459
1-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-3-[(1S,2S)-2-methylcyclohexyl]thiourea
CID 9096186
N'-cyclopentyl-N-[2-(3,4-dimethoxyphenyl)ethyl]oxamide
CID 4550942
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(3,5-dimethylphenyl)carbamothioylamino]thiourea
CID 8683712
1-[2-[4-(difluoromethoxy)phenyl]ethyl]-3-[(1R,2R)-2-methylcyclohexyl]thiourea
CID 9283623
1-(3,4-dimethoxyphenyl)-3-[2-(3,4-dimethoxyphenyl)ethyl]thiourea
CID 4993331
1-(2,3-dihydro-1H-inden-2-yl)-3-[2-(3,4-dimethoxyphenyl)ethyl]thiourea
CID 4983781
1-[(5-chloro-2-methoxybenzoyl)amino]-3-[(1R,2R)-2-methylcyclohexyl]thiourea
CID 8728826

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[[(1S,2R)-2-methylcyclohexyl]carbamothioylamino]thiourea?
The IUPAC name of 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[[(1S,2R)-2-methylcyclohexyl]carbamothioylamino]thiourea (CID 8788628) is 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[[(1S,2R)-2-methylcyclohexyl]carbamothioylamino]thiourea.
What is the SMILES notation for 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[[(1S,2R)-2-methylcyclohexyl]carbamothioylamino]thiourea?
The canonical SMILES for 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[[(1S,2R)-2-methylcyclohexyl]carbamothioylamino]thiourea is COc1ccc(CCNC(=S)NNC(=S)N[C@H]2CCCC[C@H]2C)cc1OC.
What is the InChIKey of 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[[(1S,2R)-2-methylcyclohexyl]carbamothioylamino]thiourea?
The InChIKey is LDBRZEWAFZKTAQ-HIFRSBDPSA-N. The full InChI is InChI=1S/C19H30N4O2S2/c1-13-6-4-5-7-15(13)21-19(27)23-22-18(26)20-11-10-14-8-9-16(24-2)17(12-14)25-3/h8-9,12-13,15H,4-7,10-11H2,1-3H3,(H2,20,22,26)(H2,21,23,27)/t13-,15+/m1/s1.
What are the key properties of 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[[(1S,2R)-2-methylcyclohexyl]carbamothioylamino]thiourea?
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[[(1S,2R)-2-methylcyclohexyl]carbamothioylamino]thiourea has a molecular weight of 410.61 g/mol, XLogP of 2.67, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[[(1S,2R)-2-methylcyclohexyl]carbamothioylamino]thiourea is sourced from PubChem (CID 8788628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).