1-(3-chloro-4-methylphenyl)-3-cyclododecylthiourea

C20H31ClN2S — CID 2730973

IUPAC1-(3-chloro-4-methylphenyl)-3-cyclododecylthiourea
SMILESCc1ccc(NC(=S)NC2CCCCCCCCCCC2)cc1Cl
InChIInChI=1S/C20H31ClN2S/c1-16-13-14-18(15-19(16)21)23-20(24)22-17-11-9-7-5-3-2-4-6-8-10-12-17/h13-15,17H,2-12H2,1H3,(H2,22,23,24)
InChIKeyDGPHKOUTTQXEBA-UHFFFAOYSA-N
MW367.00 g/mol
LogP6.61
Rot. Bonds2

About 1-(3-chloro-4-methylphenyl)-3-cyclododecylthiourea

1-(3-chloro-4-methylphenyl)-3-cyclododecylthiourea (PubChem CID 2730973) has the molecular formula C20H31ClN2S and a molecular weight of 367.00 g/mol. Its IUPAC name is 1-(3-chloro-4-methylphenyl)-3-cyclododecylthiourea.

Molecular Properties

Compound Name1-(3-chloro-4-methylphenyl)-3-cyclododecylthiourea
PubChem CID2730973
Molecular FormulaC20H31ClN2S
Molecular Weight367.00 g/mol
Exact Mass366.19
IUPAC Name1-(3-chloro-4-methylphenyl)-3-cyclododecylthiourea
SMILESCc1ccc(NC(=S)NC2CCCCCCCCCCC2)cc1Cl
InChIInChI=1S/C20H31ClN2S/c1-16-13-14-18(15-19(16)21)23-20(24)22-17-11-9-7-5-3-2-4-6-8-10-12-17/h13-15,17H,2-12H2,1H3,(H2,22,23,24)
InChIKeyDGPHKOUTTQXEBA-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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Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-methylphenyl)-3-cyclododecylthiourea?
The IUPAC name of 1-(3-chloro-4-methylphenyl)-3-cyclododecylthiourea (CID 2730973) is 1-(3-chloro-4-methylphenyl)-3-cyclododecylthiourea.
What is the SMILES notation for 1-(3-chloro-4-methylphenyl)-3-cyclododecylthiourea?
The canonical SMILES for 1-(3-chloro-4-methylphenyl)-3-cyclododecylthiourea is Cc1ccc(NC(=S)NC2CCCCCCCCCCC2)cc1Cl.
What is the InChIKey of 1-(3-chloro-4-methylphenyl)-3-cyclododecylthiourea?
The InChIKey is DGPHKOUTTQXEBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31ClN2S/c1-16-13-14-18(15-19(16)21)23-20(24)22-17-11-9-7-5-3-2-4-6-8-10-12-17/h13-15,17H,2-12H2,1H3,(H2,22,23,24).
What are the key properties of 1-(3-chloro-4-methylphenyl)-3-cyclododecylthiourea?
1-(3-chloro-4-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-4-methylphenyl)-3-cyclododecylthiourea is sourced from PubChem (CID 2730973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).