1-[(Z)-octadec-9-enyl]-3-phenylthiourea

C25H42N2S — CID 155242561

IUPAC1-[(Z)-octadec-9-enyl]-3-phenylthiourea
SMILESCCCCCCCC/C=C\CCCCCCCCNC(=S)Nc1ccccc1
InChIInChI=1S/C25H42N2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23-26-25(28)27-24-21-18-17-19-22-24/h9-10,17-19,21-22H,2-8,11-16,20,23H2,1H3,(H2,26,27,28)/b10-9-
InChIKeyGWDSCOGJEGXQDI-KTKRTIGZSA-N
MW402.69 g/mol
LogP8.01
Rot. Bonds17

About 1-[(Z)-octadec-9-enyl]-3-phenylthiourea

1-[(Z)-octadec-9-enyl]-3-phenylthiourea (PubChem CID 155242561) has the molecular formula C25H42N2S and a molecular weight of 402.69 g/mol. Its IUPAC name is 1-[(Z)-octadec-9-enyl]-3-phenylthiourea.

Molecular Properties

Compound Name1-[(Z)-octadec-9-enyl]-3-phenylthiourea
PubChem CID155242561
Molecular FormulaC25H42N2S
Molecular Weight402.69 g/mol
Exact Mass402.31
IUPAC Name1-[(Z)-octadec-9-enyl]-3-phenylthiourea
SMILESCCCCCCCC/C=C\CCCCCCCCNC(=S)Nc1ccccc1
InChIInChI=1S/C25H42N2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23-26-25(28)27-24-21-18-17-19-22-24/h9-10,17-19,21-22H,2-8,11-16,20,23H2,1H3,(H2,26,27,28)/b10-9-
InChIKeyGWDSCOGJEGXQDI-KTKRTIGZSA-N
XLogP8.01
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds17
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.69
LogP ≤ 58.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 1-[(Z)-octadec-9-enyl]-3-phenylthiourea 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-phenyl-3-[7-(phenylcarbamothioylamino)heptyl]thiourea
CID 3094104
1-dodecyl-3-(4-ethylphenyl)thiourea
CID 19651364
1-dodecyl-3-phenylurea
CID 3697946
1-(3-methylphenyl)-3-nonylthiourea
CID 19651083
(Z)-N-phenyloctadec-9-enamide
CID 5354590
N-phenyldocos-13-enamide
CID 54224492
1-(3-bromophenyl)-3-hexylthiourea
CID 9234398
1-(4-fluorophenyl)-3-pentylthiourea
CID 19650686
1-benzyl-3-undecylthiourea
CID 19651318
1-decyl-3-(4-propan-2-ylphenyl)thiourea
CID 19651185
1-(2-ethylphenyl)-3-nonylthiourea
CID 19651096
1-dodecyl-3-(4-methoxyphenyl)thiourea
CID 19651361

Frequently Asked Questions

What is the IUPAC name of 1-[(Z)-octadec-9-enyl]-3-phenylthiourea?
The IUPAC name of 1-[(Z)-octadec-9-enyl]-3-phenylthiourea (CID 155242561) is 1-[(Z)-octadec-9-enyl]-3-phenylthiourea.
What is the SMILES notation for 1-[(Z)-octadec-9-enyl]-3-phenylthiourea?
The canonical SMILES for 1-[(Z)-octadec-9-enyl]-3-phenylthiourea is CCCCCCCC/C=C\CCCCCCCCNC(=S)Nc1ccccc1.
What is the InChIKey of 1-[(Z)-octadec-9-enyl]-3-phenylthiourea?
The InChIKey is GWDSCOGJEGXQDI-KTKRTIGZSA-N. The full InChI is InChI=1S/C25H42N2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23-26-25(28)27-24-21-18-17-19-22-24/h9-10,17-19,21-22H,2-8,11-16,20,23H2,1H3,(H2,26,27,28)/b10-9-.
What are the key properties of 1-[(Z)-octadec-9-enyl]-3-phenylthiourea?
1-[(Z)-octadec-9-enyl]-3-phenylthiourea has a molecular weight of 402.69 g/mol, XLogP of 8.01, 17 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(Z)-octadec-9-enyl]-3-phenylthiourea is sourced from PubChem (CID 155242561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).