1-[(3-chloro-4-hydroxyphenyl)methyl]-3-[(4Z,7E,10Z,13Z)-nonadeca-4,7,10,13-tetraenyl]thiourea

C27H39ClN2OS — CID 23815443

IUPAC1-[(3-chloro-4-hydroxyphenyl)methyl]-3-[(4Z,7E,10Z,13Z)-nonadeca-4,7,10,13-tetraenyl]thiourea
SMILESCCCCC/C=C\C/C=C\C/C=C/C/C=C\CCCNC(=S)NCc1ccc(O)c(Cl)c1
InChIInChI=1S/C27H39ClN2OS/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-29-27(32)30-23-24-19-20-26(31)25(28)22-24/h6-7,9-10,12-13,15-16,19-20,22,31H,2-5,8,11,14,17-18,21,23H2,1H3,(H2,29,30,32)/b7-6-,10-9-,13-12+,16-15-
InChIKeyYJDJXJVMJOMZOH-AVHBIOJASA-N
MW475.14 g/mol
LogP7.77
Rot. Bonds16

About 1-[(3-chloro-4-hydroxyphenyl)methyl]-3-[(4Z,7E,10Z,13Z)-nonadeca-4,7,10,13-tetraenyl]thiourea

1-[(3-chloro-4-hydroxyphenyl)methyl]-3-[(4Z,7E,10Z,13Z)-nonadeca-4,7,10,13-tetraenyl]thiourea (PubChem CID 23815443) has the molecular formula C27H39ClN2OS and a molecular weight of 475.14 g/mol. Its IUPAC name is 1-[(3-chloro-4-hydroxyphenyl)methyl]-3-[(4Z,7E,10Z,13Z)-nonadeca-4,7,10,13-tetraenyl]thiourea.

Molecular Properties

Compound Name1-[(3-chloro-4-hydroxyphenyl)methyl]-3-[(4Z,7E,10Z,13Z)-nonadeca-4,7,10,13-tetraenyl]thiourea
PubChem CID23815443
Molecular FormulaC27H39ClN2OS
Molecular Weight475.14 g/mol
Exact Mass474.25
IUPAC Name1-[(3-chloro-4-hydroxyphenyl)methyl]-3-[(4Z,7E,10Z,13Z)-nonadeca-4,7,10,13-tetraenyl]thiourea
SMILESCCCCC/C=C\C/C=C\C/C=C/C/C=C\CCCNC(=S)NCc1ccc(O)c(Cl)c1
InChIInChI=1S/C27H39ClN2OS/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-29-27(32)30-23-24-19-20-26(31)25(28)22-24/h6-7,9-10,12-13,15-16,19-20,22,31H,2-5,8,11,14,17-18,21,23H2,1H3,(H2,29,30,32)/b7-6-,10-9-,13-12+,16-15-
InChIKeyYJDJXJVMJOMZOH-AVHBIOJASA-N
XLogP7.77
TPSA44.29 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.14
LogP ≤ 57.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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-[(3-chloro-4-hydroxyphenyl)methyl]-3-[(4Z,7E,10Z,13Z)-nonadeca-4,7,10,13-tetraenyl]thiourea with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(3-chloro-4-hydroxyphenyl)methyl]-3-[(4Z,7E,10Z,13Z)-nonadeca-4,7,10,13-tetraenyl]thiourea?
The IUPAC name of 1-[(3-chloro-4-hydroxyphenyl)methyl]-3-[(4Z,7E,10Z,13Z)-nonadeca-4,7,10,13-tetraenyl]thiourea (CID 23815443) is 1-[(3-chloro-4-hydroxyphenyl)methyl]-3-[(4Z,7E,10Z,13Z)-nonadeca-4,7,10,13-tetraenyl]thiourea.
What is the SMILES notation for 1-[(3-chloro-4-hydroxyphenyl)methyl]-3-[(4Z,7E,10Z,13Z)-nonadeca-4,7,10,13-tetraenyl]thiourea?
The canonical SMILES for 1-[(3-chloro-4-hydroxyphenyl)methyl]-3-[(4Z,7E,10Z,13Z)-nonadeca-4,7,10,13-tetraenyl]thiourea is CCCCC/C=C\C/C=C\C/C=C/C/C=C\CCCNC(=S)NCc1ccc(O)c(Cl)c1.
What is the InChIKey of 1-[(3-chloro-4-hydroxyphenyl)methyl]-3-[(4Z,7E,10Z,13Z)-nonadeca-4,7,10,13-tetraenyl]thiourea?
The InChIKey is YJDJXJVMJOMZOH-AVHBIOJASA-N. The full InChI is InChI=1S/C27H39ClN2OS/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-29-27(32)30-23-24-19-20-26(31)25(28)22-24/h6-7,9-10,12-13,15-16,19-20,22,31H,2-5,8,11,14,17-18,21,23H2,1H3,(H2,29,30,32)/b7-6-,10-9-,13-12+,16-15-.
What are the key properties of 1-[(3-chloro-4-hydroxyphenyl)methyl]-3-[(4Z,7E,10Z,13Z)-nonadeca-4,7,10,13-tetraenyl]thiourea?
1-[(3-chloro-4-hydroxyphenyl)methyl]-3-[(4Z,7E,10Z,13Z)-nonadeca-4,7,10,13-tetraenyl]thiourea has a molecular weight of 475.14 g/mol, XLogP of 7.77, 16 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-chloro-4-hydroxyphenyl)methyl]-3-[(4Z,7E,10Z,13Z)-nonadeca-4,7,10,13-tetraenyl]thiourea is sourced from PubChem (CID 23815443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).