1-(4-chlorophenyl)-3-cyclododecylthiourea

C19H29ClN2S — CID 17263329

IUPAC1-(4-chlorophenyl)-3-cyclododecylthiourea
SMILESS=C(Nc1ccc(Cl)cc1)NC1CCCCCCCCCCC1
InChIInChI=1S/C19H29ClN2S/c20-16-12-14-18(15-13-16)22-19(23)21-17-10-8-6-4-2-1-3-5-7-9-11-17/h12-15,17H,1-11H2,(H2,21,22,23)
InChIKeyCEENTPLLYZTVPW-UHFFFAOYSA-N
MW352.98 g/mol
LogP6.30
Rot. Bonds2

About 1-(4-chlorophenyl)-3-cyclododecylthiourea

1-(4-chlorophenyl)-3-cyclododecylthiourea (PubChem CID 17263329) has the molecular formula C19H29ClN2S and a molecular weight of 352.98 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-cyclododecylthiourea.

Molecular Properties

Compound Name1-(4-chlorophenyl)-3-cyclododecylthiourea
PubChem CID17263329
Molecular FormulaC19H29ClN2S
Molecular Weight352.98 g/mol
Exact Mass352.17
IUPAC Name1-(4-chlorophenyl)-3-cyclododecylthiourea
SMILESS=C(Nc1ccc(Cl)cc1)NC1CCCCCCCCCCC1
InChIInChI=1S/C19H29ClN2S/c20-16-12-14-18(15-13-16)22-19(23)21-17-10-8-6-4-2-1-3-5-7-9-11-17/h12-15,17H,1-11H2,(H2,21,22,23)
InChIKeyCEENTPLLYZTVPW-UHFFFAOYSA-N
XLogP6.30
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.98
LogP ≤ 56.30
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)-3-(cyclopentylcarbamothioylamino)thiourea
CID 971925
1-(3-chloro-4-fluorophenyl)-3-cycloheptylthiourea
CID 8669396
1-(4-chlorophenyl)-3-cyclododecylurea
CID 19165021
1-(3-chloro-4-fluorophenyl)-3-cyclopentylthiourea
CID 2105676
1-cycloheptyl-3-phenylthiourea
CID 4085620
1-(4-chloro-3-fluorophenyl)-3-cyclohexylthiourea
CID 115577568
1-(3-chloro-4-hydroxyphenyl)-3-cyclohexylthiourea
CID 87655575
1-(4-chlorophenyl)-3-(9-cyclopentyl-9-azabicyclo[3.3.1]nonan-3-yl)thiourea
CID 3218010
1-cyclopentyl-3-pyridin-4-ylthiourea
CID 19655611
1-cyclooctyl-3-(4-nitrophenyl)thiourea
CID 8627304
1-(4-chlorophenyl)-3-(8-cyclopropyl-8-azabicyclo[3.2.1]octan-3-yl)thiourea
CID 43813844
1-cycloheptyl-3-(4-ethoxyphenyl)thiourea
CID 8627943

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-3-cyclododecylthiourea?
The IUPAC name of 1-(4-chlorophenyl)-3-cyclododecylthiourea (CID 17263329) is 1-(4-chlorophenyl)-3-cyclododecylthiourea.
What is the SMILES notation for 1-(4-chlorophenyl)-3-cyclododecylthiourea?
The canonical SMILES for 1-(4-chlorophenyl)-3-cyclododecylthiourea is S=C(Nc1ccc(Cl)cc1)NC1CCCCCCCCCCC1.
What is the InChIKey of 1-(4-chlorophenyl)-3-cyclododecylthiourea?
The InChIKey is CEENTPLLYZTVPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29ClN2S/c20-16-12-14-18(15-13-16)22-19(23)21-17-10-8-6-4-2-1-3-5-7-9-11-17/h12-15,17H,1-11H2,(H2,21,22,23).
What are the key properties of 1-(4-chlorophenyl)-3-cyclododecylthiourea?
1-(4-chlorophenyl)-3-cyclododecylthiourea has a molecular weight of 352.98 g/mol, XLogP of 6.30, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-3-cyclododecylthiourea is sourced from PubChem (CID 17263329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).