1-butyl-1-[(3-chloro-2-hydroxyphenyl)methyl]-3-phenylthiourea

C18H21ClN2OS — CID 46229537

IUPAC1-butyl-1-[(3-chloro-2-hydroxyphenyl)methyl]-3-phenylthiourea
SMILESCCCCN(Cc1cccc(Cl)c1O)C(=S)Nc1ccccc1
InChIInChI=1S/C18H21ClN2OS/c1-2-3-12-21(13-14-8-7-11-16(19)17(14)22)18(23)20-15-9-5-4-6-10-15/h4-11,22H,2-3,12-13H2,1H3,(H,20,23)
InChIKeyHBCSFXYVXXYAFA-UHFFFAOYSA-N
MW348.90 g/mol
LogP5.04
Rot. Bonds6

About 1-butyl-1-[(3-chloro-2-hydroxyphenyl)methyl]-3-phenylthiourea

1-butyl-1-[(3-chloro-2-hydroxyphenyl)methyl]-3-phenylthiourea (PubChem CID 46229537) has the molecular formula C18H21ClN2OS and a molecular weight of 348.90 g/mol. Its IUPAC name is 1-butyl-1-[(3-chloro-2-hydroxyphenyl)methyl]-3-phenylthiourea.

Molecular Properties

Compound Name1-butyl-1-[(3-chloro-2-hydroxyphenyl)methyl]-3-phenylthiourea
PubChem CID46229537
Molecular FormulaC18H21ClN2OS
Molecular Weight348.90 g/mol
Exact Mass348.11
IUPAC Name1-butyl-1-[(3-chloro-2-hydroxyphenyl)methyl]-3-phenylthiourea
SMILESCCCCN(Cc1cccc(Cl)c1O)C(=S)Nc1ccccc1
InChIInChI=1S/C18H21ClN2OS/c1-2-3-12-21(13-14-8-7-11-16(19)17(14)22)18(23)20-15-9-5-4-6-10-15/h4-11,22H,2-3,12-13H2,1H3,(H,20,23)
InChIKeyHBCSFXYVXXYAFA-UHFFFAOYSA-N
XLogP5.04
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.90
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-1-[(3-chloro-2-hydroxyphenyl)methyl]-3-phenylthiourea?
The IUPAC name of 1-butyl-1-[(3-chloro-2-hydroxyphenyl)methyl]-3-phenylthiourea (CID 46229537) is 1-butyl-1-[(3-chloro-2-hydroxyphenyl)methyl]-3-phenylthiourea.
What is the SMILES notation for 1-butyl-1-[(3-chloro-2-hydroxyphenyl)methyl]-3-phenylthiourea?
The canonical SMILES for 1-butyl-1-[(3-chloro-2-hydroxyphenyl)methyl]-3-phenylthiourea is CCCCN(Cc1cccc(Cl)c1O)C(=S)Nc1ccccc1.
What is the InChIKey of 1-butyl-1-[(3-chloro-2-hydroxyphenyl)methyl]-3-phenylthiourea?
The InChIKey is HBCSFXYVXXYAFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN2OS/c1-2-3-12-21(13-14-8-7-11-16(19)17(14)22)18(23)20-15-9-5-4-6-10-15/h4-11,22H,2-3,12-13H2,1H3,(H,20,23).
What are the key properties of 1-butyl-1-[(3-chloro-2-hydroxyphenyl)methyl]-3-phenylthiourea?
1-butyl-1-[(3-chloro-2-hydroxyphenyl)methyl]-3-phenylthiourea has a molecular weight of 348.90 g/mol, XLogP of 5.04, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-1-[(3-chloro-2-hydroxyphenyl)methyl]-3-phenylthiourea is sourced from PubChem (CID 46229537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).