1-(4-methoxyphenyl)-3-[(E)-(3-oxocyclohexylidene)amino]thiourea

C14H17N3O2S — CID 7765663

IUPAC1-(4-methoxyphenyl)-3-[(E)-(3-oxocyclohexylidene)amino]thiourea
SMILESCOc1ccc(NC(=S)N/N=C2\CCCC(=O)C2)cc1
InChIInChI=1S/C14H17N3O2S/c1-19-13-7-5-10(6-8-13)15-14(20)17-16-11-3-2-4-12(18)9-11/h5-8H,2-4,9H2,1H3,(H2,15,17,20)/b16-11+
InChIKeyMEAIHOJSTRIPJN-LFIBNONCSA-N
MW291.38 g/mol
LogP2.48
Rot. Bonds3

About 1-(4-methoxyphenyl)-3-[(E)-(3-oxocyclohexylidene)amino]thiourea

1-(4-methoxyphenyl)-3-[(E)-(3-oxocyclohexylidene)amino]thiourea (PubChem CID 7765663) has the molecular formula C14H17N3O2S and a molecular weight of 291.38 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)-3-[(E)-(3-oxocyclohexylidene)amino]thiourea.

Molecular Properties

Compound Name1-(4-methoxyphenyl)-3-[(E)-(3-oxocyclohexylidene)amino]thiourea
PubChem CID7765663
Molecular FormulaC14H17N3O2S
Molecular Weight291.38 g/mol
Exact Mass291.10
IUPAC Name1-(4-methoxyphenyl)-3-[(E)-(3-oxocyclohexylidene)amino]thiourea
SMILESCOc1ccc(NC(=S)N/N=C2\CCCC(=O)C2)cc1
InChIInChI=1S/C14H17N3O2S/c1-19-13-7-5-10(6-8-13)15-14(20)17-16-11-3-2-4-12(18)9-11/h5-8H,2-4,9H2,1H3,(H2,15,17,20)/b16-11+
InChIKeyMEAIHOJSTRIPJN-LFIBNONCSA-N
XLogP2.48
TPSA62.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.38
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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

1-(4-methoxyphenyl)-3-[(4-methylcyclohexylidene)amino]thiourea
CID 7934003
N-[(4-methoxyphenyl)carbamothioyl]cyclopentanecarboxamide
CID 4924408
1-(4-methoxyphenyl)-3-propan-2-ylthiourea;sulfane
CID 159797828
1-(4-methoxyphenyl)-3-[2-(2-oxopyrrolidin-1-yl)ethyl]thiourea
CID 100757854
N-(4-methoxyphenyl)-N'-[(1-methylpiperidin-1-ium-4-ylidene)amino]oxamide
CID 7159990
1-[4-methoxy-3-(2-oxopiperidin-1-yl)phenyl]-3-(4-methoxyphenyl)thiourea
CID 43076215
1-(4-methoxyphenyl)-3-pyridin-4-ylthiourea
CID 12969522
1-[4-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]-3-[(Z)-[(3E)-3-(methylcarbamothioylhydrazinylidene)butan-2-ylidene]amino]thiourea
CID 46234871
N-(4-methoxyphenyl)piperidine-1-carbothioamide
CID 883440
N-(cyclooctylideneamino)-2-(4-methoxyphenyl)acetamide
CID 3652246
1-[(E)-3,4-dihydro-1H-naphthalen-2-ylideneamino]-3-(4-fluorophenyl)thiourea
CID 9410649
1-[(Z)-(2,6-dichlorophenyl)methylideneamino]-3-(4-methoxyphenyl)thiourea
CID 6014572

Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxyphenyl)-3-[(E)-(3-oxocyclohexylidene)amino]thiourea?
The IUPAC name of 1-(4-methoxyphenyl)-3-[(E)-(3-oxocyclohexylidene)amino]thiourea (CID 7765663) is 1-(4-methoxyphenyl)-3-[(E)-(3-oxocyclohexylidene)amino]thiourea.
What is the SMILES notation for 1-(4-methoxyphenyl)-3-[(E)-(3-oxocyclohexylidene)amino]thiourea?
The canonical SMILES for 1-(4-methoxyphenyl)-3-[(E)-(3-oxocyclohexylidene)amino]thiourea is COc1ccc(NC(=S)N/N=C2\CCCC(=O)C2)cc1.
What is the InChIKey of 1-(4-methoxyphenyl)-3-[(E)-(3-oxocyclohexylidene)amino]thiourea?
The InChIKey is MEAIHOJSTRIPJN-LFIBNONCSA-N. The full InChI is InChI=1S/C14H17N3O2S/c1-19-13-7-5-10(6-8-13)15-14(20)17-16-11-3-2-4-12(18)9-11/h5-8H,2-4,9H2,1H3,(H2,15,17,20)/b16-11+.
What are the key properties of 1-(4-methoxyphenyl)-3-[(E)-(3-oxocyclohexylidene)amino]thiourea?
1-(4-methoxyphenyl)-3-[(E)-(3-oxocyclohexylidene)amino]thiourea has a molecular weight of 291.38 g/mol, XLogP of 2.48, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxyphenyl)-3-[(E)-(3-oxocyclohexylidene)amino]thiourea is sourced from PubChem (CID 7765663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).