1-cyclohexyl-3-[(Z)-(2-heptoxyphenyl)methylideneamino]thiourea

C21H33N3OS — CID 110534061

IUPAC1-cyclohexyl-3-[(Z)-(2-heptoxyphenyl)methylideneamino]thiourea
SMILESCCCCCCCOc1ccccc1/C=N\NC(=S)NC1CCCCC1
InChIInChI=1S/C21H33N3OS/c1-2-3-4-5-11-16-25-20-15-10-9-12-18(20)17-22-24-21(26)23-19-13-7-6-8-14-19/h9-10,12,15,17,19H,2-8,11,13-14,16H2,1H3,(H2,23,24,26)/b22-17-
InChIKeyNXLOWMCHBMUTOM-XLNRJJMWSA-N
MW375.58 g/mol
LogP5.17
Rot. Bonds10

About 1-cyclohexyl-3-[(Z)-(2-heptoxyphenyl)methylideneamino]thiourea

1-cyclohexyl-3-[(Z)-(2-heptoxyphenyl)methylideneamino]thiourea (PubChem CID 110534061) has the molecular formula C21H33N3OS and a molecular weight of 375.58 g/mol. Its IUPAC name is 1-cyclohexyl-3-[(Z)-(2-heptoxyphenyl)methylideneamino]thiourea.

Molecular Properties

Compound Name1-cyclohexyl-3-[(Z)-(2-heptoxyphenyl)methylideneamino]thiourea
PubChem CID110534061
Molecular FormulaC21H33N3OS
Molecular Weight375.58 g/mol
Exact Mass375.23
IUPAC Name1-cyclohexyl-3-[(Z)-(2-heptoxyphenyl)methylideneamino]thiourea
SMILESCCCCCCCOc1ccccc1/C=N\NC(=S)NC1CCCCC1
InChIInChI=1S/C21H33N3OS/c1-2-3-4-5-11-16-25-20-15-10-9-12-18(20)17-22-24-21(26)23-19-13-7-6-8-14-19/h9-10,12,15,17,19H,2-8,11,13-14,16H2,1H3,(H2,23,24,26)/b22-17-
InChIKeyNXLOWMCHBMUTOM-XLNRJJMWSA-N
XLogP5.17
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.58
LogP ≤ 55.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 1-cyclohexyl-3-[(Z)-(2-heptoxyphenyl)methylideneamino]thiourea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-cyclohexyl-3-[(Z)-(2-propoxyphenyl)methylideneamino]thiourea
CID 112538714
1-cyclohexyl-3-[(Z)-[2-(2-methylpropoxy)phenyl]methylideneamino]thiourea
CID 110536885
1-methyl-3-[(E)-(2-pentoxyphenyl)methylideneamino]thiourea
CID 110338496
1-cyclohexyl-3-[(3-methoxy-4-pentoxyphenyl)methylideneamino]thiourea
CID 19169990
1-cyclohexyl-3-[(E)-(3-methoxy-4-pentoxyphenyl)methylideneamino]thiourea
CID 98228966
1-[(E)-(2-heptoxyphenyl)methylideneamino]-3-prop-2-enylthiourea
CID 110508310
1-[(E)-(4-butoxy-3-ethoxyphenyl)methylideneamino]-3-cyclohexylthiourea
CID 110339920
1-[(Z)-(4-butoxy-3-ethoxyphenyl)methylideneamino]-3-cyclohexylthiourea
CID 112538617
2-[(E)-(cyclohexylcarbamothioylhydrazinylidene)methyl]-6-methoxybenzoic acid
CID 16748721
1-hexadecyl-3-[(2-methoxyphenyl)methylideneamino]thiourea
CID 5100536
N-cyclopentyl-N'-[(Z)-(2-ethoxyphenyl)methylideneamino]oxamide
CID 94846855
N-[(2-pentoxyphenyl)methylideneamino]benzamide
CID 5219776

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-3-[(Z)-(2-heptoxyphenyl)methylideneamino]thiourea?
The IUPAC name of 1-cyclohexyl-3-[(Z)-(2-heptoxyphenyl)methylideneamino]thiourea (CID 110534061) is 1-cyclohexyl-3-[(Z)-(2-heptoxyphenyl)methylideneamino]thiourea.
What is the SMILES notation for 1-cyclohexyl-3-[(Z)-(2-heptoxyphenyl)methylideneamino]thiourea?
The canonical SMILES for 1-cyclohexyl-3-[(Z)-(2-heptoxyphenyl)methylideneamino]thiourea is CCCCCCCOc1ccccc1/C=N\NC(=S)NC1CCCCC1.
What is the InChIKey of 1-cyclohexyl-3-[(Z)-(2-heptoxyphenyl)methylideneamino]thiourea?
The InChIKey is NXLOWMCHBMUTOM-XLNRJJMWSA-N. The full InChI is InChI=1S/C21H33N3OS/c1-2-3-4-5-11-16-25-20-15-10-9-12-18(20)17-22-24-21(26)23-19-13-7-6-8-14-19/h9-10,12,15,17,19H,2-8,11,13-14,16H2,1H3,(H2,23,24,26)/b22-17-.
What are the key properties of 1-cyclohexyl-3-[(Z)-(2-heptoxyphenyl)methylideneamino]thiourea?
1-cyclohexyl-3-[(Z)-(2-heptoxyphenyl)methylideneamino]thiourea has a molecular weight of 375.58 g/mol, XLogP of 5.17, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-3-[(Z)-(2-heptoxyphenyl)methylideneamino]thiourea is sourced from PubChem (CID 110534061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).