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

C20H31ClN2S — CID 19652517

IUPAC1-[(4-chlorophenyl)methyl]-3-cyclododecylthiourea
SMILESS=C(NCc1ccc(Cl)cc1)NC1CCCCCCCCCCC1
InChIInChI=1S/C20H31ClN2S/c21-18-14-12-17(13-15-18)16-22-20(24)23-19-10-8-6-4-2-1-3-5-7-9-11-19/h12-15,19H,1-11,16H2,(H2,22,23,24)
InChIKeySKSYCYZETBCETQ-UHFFFAOYSA-N
MW367.00 g/mol
LogP5.98
Rot. Bonds3

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

1-[(4-chlorophenyl)methyl]-3-cyclododecylthiourea (PubChem CID 19652517) has the molecular formula C20H31ClN2S and a molecular weight of 367.00 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methyl]-3-cyclododecylthiourea.

Molecular Properties

Compound Name1-[(4-chlorophenyl)methyl]-3-cyclododecylthiourea
PubChem CID19652517
Molecular FormulaC20H31ClN2S
Molecular Weight367.00 g/mol
Exact Mass366.19
IUPAC Name1-[(4-chlorophenyl)methyl]-3-cyclododecylthiourea
SMILESS=C(NCc1ccc(Cl)cc1)NC1CCCCCCCCCCC1
InChIInChI=1S/C20H31ClN2S/c21-18-14-12-17(13-15-18)16-22-20(24)23-19-10-8-6-4-2-1-3-5-7-9-11-19/h12-15,19H,1-11,16H2,(H2,22,23,24)
InChIKeySKSYCYZETBCETQ-UHFFFAOYSA-N
XLogP5.98
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.00
LogP ≤ 55.98
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-cyclooctylthiourea
CID 19650547
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-cyclododecylthiourea?
The IUPAC name of 1-[(4-chlorophenyl)methyl]-3-cyclododecylthiourea (CID 19652517) is 1-[(4-chlorophenyl)methyl]-3-cyclododecylthiourea.
What is the SMILES notation for 1-[(4-chlorophenyl)methyl]-3-cyclododecylthiourea?
The canonical SMILES for 1-[(4-chlorophenyl)methyl]-3-cyclododecylthiourea is S=C(NCc1ccc(Cl)cc1)NC1CCCCCCCCCCC1.
What is the InChIKey of 1-[(4-chlorophenyl)methyl]-3-cyclododecylthiourea?
The InChIKey is SKSYCYZETBCETQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31ClN2S/c21-18-14-12-17(13-15-18)16-22-20(24)23-19-10-8-6-4-2-1-3-5-7-9-11-19/h12-15,19H,1-11,16H2,(H2,22,23,24).
What are the key properties of 1-[(4-chlorophenyl)methyl]-3-cyclododecylthiourea?
1-[(4-chlorophenyl)methyl]-3-cyclododecylthiourea has a molecular weight of 367.00 g/mol, XLogP of 5.98, 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-cyclododecylthiourea is sourced from PubChem (CID 19652517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).