1-(3-chloro-2-methylphenyl)-3-cyclododecylthiourea

C20H31ClN2S — CID 2730972

IUPAC1-(3-chloro-2-methylphenyl)-3-cyclododecylthiourea
SMILESCc1c(Cl)cccc1NC(=S)NC1CCCCCCCCCCC1
InChIInChI=1S/C20H31ClN2S/c1-16-18(21)14-11-15-19(16)23-20(24)22-17-12-9-7-5-3-2-4-6-8-10-13-17/h11,14-15,17H,2-10,12-13H2,1H3,(H2,22,23,24)
InChIKeyXZEVMWMOBWGEIB-UHFFFAOYSA-N
MW367.00 g/mol
LogP6.61
Rot. Bonds2

About 1-(3-chloro-2-methylphenyl)-3-cyclododecylthiourea

1-(3-chloro-2-methylphenyl)-3-cyclododecylthiourea (PubChem CID 2730972) has the molecular formula C20H31ClN2S and a molecular weight of 367.00 g/mol. Its IUPAC name is 1-(3-chloro-2-methylphenyl)-3-cyclododecylthiourea.

Molecular Properties

Compound Name1-(3-chloro-2-methylphenyl)-3-cyclododecylthiourea
PubChem CID2730972
Molecular FormulaC20H31ClN2S
Molecular Weight367.00 g/mol
Exact Mass366.19
IUPAC Name1-(3-chloro-2-methylphenyl)-3-cyclododecylthiourea
SMILESCc1c(Cl)cccc1NC(=S)NC1CCCCCCCCCCC1
InChIInChI=1S/C20H31ClN2S/c1-16-18(21)14-11-15-19(16)23-20(24)22-17-12-9-7-5-3-2-4-6-8-10-13-17/h11,14-15,17H,2-10,12-13H2,1H3,(H2,22,23,24)
InChIKeyXZEVMWMOBWGEIB-UHFFFAOYSA-N
XLogP6.61
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.00
LogP ≤ 56.61
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-(3-chloro-2-hydroxyphenyl)-3-cyclohexylthiourea
CID 87656204
1-cyclododecyl-3-(2-methylphenyl)thiourea
CID 19652468
3-(cyclohexylcarbamothioylamino)-2-methylbenzoic acid
CID 91687016
3-chloro-N-cyclohexyl-2-methylaniline
CID 29276475
1-(1-benzylpiperidin-1-ium-4-yl)-3-(3-chloro-2-methylphenyl)thiourea
CID 2098762
1-(3-chloro-2-methylphenyl)-3-[(1R,2S,3S)-2,3-dimethylcyclohexyl]thiourea
CID 11920775
1-(3-chloro-2-methylphenyl)-3-methylthiourea
CID 976431
1-(4-chloro-2-methylphenyl)-3-cyclohexylthiourea
CID 800427
1-(2-chloro-3-pyridinyl)-3-cyclopentylthiourea
CID 19686507
ethyl 3-(cyclooctylcarbamothioylamino)-2-methylbenzoate
CID 100663642
1-cyclohexyl-3-(2-hydroxy-4-methylphenyl)thiourea
CID 24614846
1-(2-chloro-6-methylphenyl)-3-cyclopropylthiourea
CID 116509252

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-2-methylphenyl)-3-cyclododecylthiourea?
The IUPAC name of 1-(3-chloro-2-methylphenyl)-3-cyclododecylthiourea (CID 2730972) is 1-(3-chloro-2-methylphenyl)-3-cyclododecylthiourea.
What is the SMILES notation for 1-(3-chloro-2-methylphenyl)-3-cyclododecylthiourea?
The canonical SMILES for 1-(3-chloro-2-methylphenyl)-3-cyclododecylthiourea is Cc1c(Cl)cccc1NC(=S)NC1CCCCCCCCCCC1.
What is the InChIKey of 1-(3-chloro-2-methylphenyl)-3-cyclododecylthiourea?
The InChIKey is XZEVMWMOBWGEIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31ClN2S/c1-16-18(21)14-11-15-19(16)23-20(24)22-17-12-9-7-5-3-2-4-6-8-10-13-17/h11,14-15,17H,2-10,12-13H2,1H3,(H2,22,23,24).
What are the key properties of 1-(3-chloro-2-methylphenyl)-3-cyclododecylthiourea?
1-(3-chloro-2-methylphenyl)-3-cyclododecylthiourea has a molecular weight of 367.00 g/mol, XLogP of 6.61, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-2-methylphenyl)-3-cyclododecylthiourea is sourced from PubChem (CID 2730972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).