1-(2-chlorophenyl)-3-cycloheptylthiourea

C14H19ClN2S — CID 972514

IUPAC1-(2-chlorophenyl)-3-cycloheptylthiourea
SMILESS=C(Nc1ccccc1Cl)NC1CCCCCC1
InChIInChI=1S/C14H19ClN2S/c15-12-9-5-6-10-13(12)17-14(18)16-11-7-3-1-2-4-8-11/h5-6,9-11H,1-4,7-8H2,(H2,16,17,18)
InChIKeyINLRPEBZJVOPAX-UHFFFAOYSA-N
MW282.84 g/mol
LogP4.35
Rot. Bonds2

About 1-(2-chlorophenyl)-3-cycloheptylthiourea

1-(2-chlorophenyl)-3-cycloheptylthiourea (PubChem CID 972514) has the molecular formula C14H19ClN2S and a molecular weight of 282.84 g/mol. Its IUPAC name is 1-(2-chlorophenyl)-3-cycloheptylthiourea.

Molecular Properties

Compound Name1-(2-chlorophenyl)-3-cycloheptylthiourea
PubChem CID972514
Molecular FormulaC14H19ClN2S
Molecular Weight282.84 g/mol
Exact Mass282.10
IUPAC Name1-(2-chlorophenyl)-3-cycloheptylthiourea
SMILESS=C(Nc1ccccc1Cl)NC1CCCCCC1
InChIInChI=1S/C14H19ClN2S/c15-12-9-5-6-10-13(12)17-14(18)16-11-7-3-1-2-4-8-11/h5-6,9-11H,1-4,7-8H2,(H2,16,17,18)
InChIKeyINLRPEBZJVOPAX-UHFFFAOYSA-N
XLogP4.35
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.84
LogP ≤ 54.35
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

N-(2-Chlorophenyl)thiourea
CID 737139
1-(3-Chlorophenyl)-1H-imidazole-2-thiol
CID 2757790
1-(4-chlorophenyl)-1H-imidazole-2-thiol
CID 737890
3-(4-Chlorophenyl)-1,1-dimethyl-2-thiourea
CID 2731043
1-(2-Chlorophenyl)imidazoline-2-thione
CID 2757789
N-(4-chlorophenyl)-N'-cyclohexylthiourea
CID 709206
1-Cyclohexyl-3-(3,4-dichlorophenyl)thiourea
CID 773317
N-(3-chlorophenyl)-N'-cyclohexylthiourea
CID 826728
Thiourea, N-(1-methylpropyl)-N'-phenyl-
CID 2826863
1-(2,3-Dichlorophenyl)-1H-imidazole-2-thiol
CID 2725390
1-(2-Chlorophenyl)-3-phenyl-2-thiourea
CID 698358
1-(4-Chloro-2-fluorophenyl)-3-prop-2-enylthiourea
CID 2361846

Frequently Asked Questions

What is the IUPAC name of 1-(2-chlorophenyl)-3-cycloheptylthiourea?
The IUPAC name of 1-(2-chlorophenyl)-3-cycloheptylthiourea (CID 972514) is 1-(2-chlorophenyl)-3-cycloheptylthiourea.
What is the SMILES notation for 1-(2-chlorophenyl)-3-cycloheptylthiourea?
The canonical SMILES for 1-(2-chlorophenyl)-3-cycloheptylthiourea is S=C(Nc1ccccc1Cl)NC1CCCCCC1.
What is the InChIKey of 1-(2-chlorophenyl)-3-cycloheptylthiourea?
The InChIKey is INLRPEBZJVOPAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN2S/c15-12-9-5-6-10-13(12)17-14(18)16-11-7-3-1-2-4-8-11/h5-6,9-11H,1-4,7-8H2,(H2,16,17,18).
What are the key properties of 1-(2-chlorophenyl)-3-cycloheptylthiourea?
1-(2-chlorophenyl)-3-cycloheptylthiourea has a molecular weight of 282.84 g/mol, XLogP of 4.35, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chlorophenyl)-3-cycloheptylthiourea is sourced from PubChem (CID 972514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).