1-(heptan-4-ylideneamino)-3-(4-propan-2-ylphenyl)thiourea

C17H27N3S — CID 3475396

IUPAC1-(heptan-4-ylideneamino)-3-(4-propan-2-ylphenyl)thiourea
SMILESCCCC(CCC)=NNC(=S)Nc1ccc(C(C)C)cc1
InChIInChI=1S/C17H27N3S/c1-5-7-16(8-6-2)19-20-17(21)18-15-11-9-14(10-12-15)13(3)4/h9-13H,5-8H2,1-4H3,(H2,18,20,21)
InChIKeyMHMMRRJOFQIISN-UHFFFAOYSA-N
MW305.49 g/mol
LogP5.05
Rot. Bonds7

About 1-(heptan-4-ylideneamino)-3-(4-propan-2-ylphenyl)thiourea

1-(heptan-4-ylideneamino)-3-(4-propan-2-ylphenyl)thiourea (PubChem CID 3475396) has the molecular formula C17H27N3S and a molecular weight of 305.49 g/mol. Its IUPAC name is 1-(heptan-4-ylideneamino)-3-(4-propan-2-ylphenyl)thiourea.

Molecular Properties

Compound Name1-(heptan-4-ylideneamino)-3-(4-propan-2-ylphenyl)thiourea
PubChem CID3475396
Molecular FormulaC17H27N3S
Molecular Weight305.49 g/mol
Exact Mass305.19
IUPAC Name1-(heptan-4-ylideneamino)-3-(4-propan-2-ylphenyl)thiourea
SMILESCCCC(CCC)=NNC(=S)Nc1ccc(C(C)C)cc1
InChIInChI=1S/C17H27N3S/c1-5-7-16(8-6-2)19-20-17(21)18-15-11-9-14(10-12-15)13(3)4/h9-13H,5-8H2,1-4H3,(H2,18,20,21)
InChIKeyMHMMRRJOFQIISN-UHFFFAOYSA-N
XLogP5.05
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500305.49
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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'}

Analyze 1-(heptan-4-ylideneamino)-3-(4-propan-2-ylphenyl)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-(pentan-3-ylideneamino)-3-(4-propan-2-ylphenyl)thiourea
CID 18225939
1-(benzhydrylideneamino)-3-(4-propan-2-ylphenyl)thiourea
CID 4236190
1-[(E)-1-(5-fluoro-2-hydroxyphenyl)propylideneamino]-3-(4-propan-2-ylphenyl)thiourea
CID 135758734
1-[(Z)-1-(4-chlorophenyl)ethylideneamino]-3-(4-propan-2-ylphenyl)thiourea
CID 7965673
1-decyl-3-(4-propan-2-ylphenyl)thiourea
CID 19651185
3-(4-propan-2-ylphenyl)-1,1-dipropylthiourea
CID 19652992
1-(4-propan-2-ylphenyl)-3-[(Z)-1-pyridin-3-ylethylideneamino]thiourea
CID 7965693
1-[(2R)-1-hydroxybutan-2-yl]-3-(4-propan-2-ylphenyl)thiourea
CID 8624683
1-(2,3-dimethylphenyl)-3-(heptan-4-ylideneamino)thiourea
CID 18206200
1-[(E)-[4-[butyl(ethyl)amino]phenyl]methylideneamino]-3-(4-propan-2-ylphenyl)thiourea
CID 92879088
1-(2-adamantylideneamino)-3-(4-propan-2-ylphenyl)thiourea
CID 18267005
ethyl N-[(4-propan-2-ylphenyl)carbamothioyl]carbamate
CID 86625912

Frequently Asked Questions

What is the IUPAC name of 1-(heptan-4-ylideneamino)-3-(4-propan-2-ylphenyl)thiourea?
The IUPAC name of 1-(heptan-4-ylideneamino)-3-(4-propan-2-ylphenyl)thiourea (CID 3475396) is 1-(heptan-4-ylideneamino)-3-(4-propan-2-ylphenyl)thiourea.
What is the SMILES notation for 1-(heptan-4-ylideneamino)-3-(4-propan-2-ylphenyl)thiourea?
The canonical SMILES for 1-(heptan-4-ylideneamino)-3-(4-propan-2-ylphenyl)thiourea is CCCC(CCC)=NNC(=S)Nc1ccc(C(C)C)cc1.
What is the InChIKey of 1-(heptan-4-ylideneamino)-3-(4-propan-2-ylphenyl)thiourea?
The InChIKey is MHMMRRJOFQIISN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3S/c1-5-7-16(8-6-2)19-20-17(21)18-15-11-9-14(10-12-15)13(3)4/h9-13H,5-8H2,1-4H3,(H2,18,20,21).
What are the key properties of 1-(heptan-4-ylideneamino)-3-(4-propan-2-ylphenyl)thiourea?
1-(heptan-4-ylideneamino)-3-(4-propan-2-ylphenyl)thiourea has a molecular weight of 305.49 g/mol, XLogP of 5.05, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(heptan-4-ylideneamino)-3-(4-propan-2-ylphenyl)thiourea is sourced from PubChem (CID 3475396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).