1-[(4-chlorophenyl)methyl]-3-cyclooctylthiourea

C16H23ClN2S — CID 19650547

IUPAC1-[(4-chlorophenyl)methyl]-3-cyclooctylthiourea
SMILESS=C(NCc1ccc(Cl)cc1)NC1CCCCCCC1
InChIInChI=1S/C16H23ClN2S/c17-14-10-8-13(9-11-14)12-18-16(20)19-15-6-4-2-1-3-5-7-15/h8-11,15H,1-7,12H2,(H2,18,19,20)
InChIKeyYONWTMRQXNPKQQ-UHFFFAOYSA-N
MW310.89 g/mol
LogP4.42
Rot. Bonds3

About 1-[(4-chlorophenyl)methyl]-3-cyclooctylthiourea

1-[(4-chlorophenyl)methyl]-3-cyclooctylthiourea (PubChem CID 19650547) has the molecular formula C16H23ClN2S and a molecular weight of 310.89 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methyl]-3-cyclooctylthiourea.

Molecular Properties

Compound Name1-[(4-chlorophenyl)methyl]-3-cyclooctylthiourea
PubChem CID19650547
Molecular FormulaC16H23ClN2S
Molecular Weight310.89 g/mol
Exact Mass310.13
IUPAC Name1-[(4-chlorophenyl)methyl]-3-cyclooctylthiourea
SMILESS=C(NCc1ccc(Cl)cc1)NC1CCCCCCC1
InChIInChI=1S/C16H23ClN2S/c17-14-10-8-13(9-11-14)12-18-16(20)19-15-6-4-2-1-3-5-7-15/h8-11,15H,1-7,12H2,(H2,18,19,20)
InChIKeyYONWTMRQXNPKQQ-UHFFFAOYSA-N
XLogP4.42
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.89
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-[(4-chlorophenyl)methyl]-3-cyclododecylthiourea
CID 19652517
1-(4-chlorophenyl)-3-cyclododecylthiourea
CID 17263329
1-cyclohexyl-3-[[4-(diethylsulfamoyl)phenyl]methyl]thiourea
CID 9283585
1-cyclohexyl-3-[(3,4-diethoxyphenyl)methyl]thiourea
CID 17267900
N-[(4-chlorophenyl)methyl]-2-(cyclooctylamino)acetamide
CID 9265296
1-cyclopentyl-3-[(3,4-dimethoxyphenyl)methyl]thiourea
CID 19680174
1-benzyl-3-(cyclohexylcarbamothioyl)urea
CID 134871380
4-[(4-chlorophenyl)methyl]-N-cyclohexylpiperazine-1-carbothioamide
CID 17265862
1-(4-chlorophenyl)-3-(cyclopentylcarbamothioylamino)thiourea
CID 971925
4-chloro-N-(cyclopentylcarbamothioyl)benzamide
CID 4922300
N,N'-bis[(4-chlorophenyl)methyl]ethanedithioamide
CID 3033254
1-[(4-chlorophenyl)methyl]-3-(6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)thiourea
CID 59088067

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)methyl]-3-cyclooctylthiourea?
The IUPAC name of 1-[(4-chlorophenyl)methyl]-3-cyclooctylthiourea (CID 19650547) is 1-[(4-chlorophenyl)methyl]-3-cyclooctylthiourea.
What is the SMILES notation for 1-[(4-chlorophenyl)methyl]-3-cyclooctylthiourea?
The canonical SMILES for 1-[(4-chlorophenyl)methyl]-3-cyclooctylthiourea is S=C(NCc1ccc(Cl)cc1)NC1CCCCCCC1.
What is the InChIKey of 1-[(4-chlorophenyl)methyl]-3-cyclooctylthiourea?
The InChIKey is YONWTMRQXNPKQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23ClN2S/c17-14-10-8-13(9-11-14)12-18-16(20)19-15-6-4-2-1-3-5-7-15/h8-11,15H,1-7,12H2,(H2,18,19,20).
What are the key properties of 1-[(4-chlorophenyl)methyl]-3-cyclooctylthiourea?
1-[(4-chlorophenyl)methyl]-3-cyclooctylthiourea has a molecular weight of 310.89 g/mol, XLogP of 4.42, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)methyl]-3-cyclooctylthiourea is sourced from PubChem (CID 19650547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).