1-(2-chloro-4-cyanophenyl)-3-(2-methylpropyl)thiourea

C12H14ClN3S — CID 107807688

IUPAC1-(2-chloro-4-cyanophenyl)-3-(2-methylpropyl)thiourea
SMILESCC(C)CNC(=S)Nc1ccc(C#N)cc1Cl
InChIInChI=1S/C12H14ClN3S/c1-8(2)7-15-12(17)16-11-4-3-9(6-14)5-10(11)13/h3-5,8H,7H2,1-2H3,(H2,15,16,17)
InChIKeyHJJRCHPFNZRULJ-UHFFFAOYSA-N
MW267.79 g/mol
LogP3.15
Rot. Bonds3

About 1-(2-chloro-4-cyanophenyl)-3-(2-methylpropyl)thiourea

1-(2-chloro-4-cyanophenyl)-3-(2-methylpropyl)thiourea (PubChem CID 107807688) has the molecular formula C12H14ClN3S and a molecular weight of 267.79 g/mol. Its IUPAC name is 1-(2-chloro-4-cyanophenyl)-3-(2-methylpropyl)thiourea.

Molecular Properties

Compound Name1-(2-chloro-4-cyanophenyl)-3-(2-methylpropyl)thiourea
PubChem CID107807688
Molecular FormulaC12H14ClN3S
Molecular Weight267.79 g/mol
Exact Mass267.06
IUPAC Name1-(2-chloro-4-cyanophenyl)-3-(2-methylpropyl)thiourea
SMILESCC(C)CNC(=S)Nc1ccc(C#N)cc1Cl
InChIInChI=1S/C12H14ClN3S/c1-8(2)7-15-12(17)16-11-4-3-9(6-14)5-10(11)13/h3-5,8H,7H2,1-2H3,(H2,15,16,17)
InChIKeyHJJRCHPFNZRULJ-UHFFFAOYSA-N
XLogP3.15
TPSA47.85 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.79
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-chloro-4-(5-methylhexan-2-ylamino)benzonitrile
CID 63926297
4-(2-aminopropylamino)-3-chlorobenzonitrile
CID 63732969
1-[4-chloro-2-(trifluoromethyl)phenyl]-3-(2-methylpropyl)thiourea
CID 19676134
3-[(2-chloro-4-cyanophenyl)carbamoylamino]-2-hydroxypropanoic acid
CID 107809378
3-chloro-4-(4-hydroxybutan-2-ylamino)benzonitrile
CID 83176852
2-[(2-chloro-4-cyanophenyl)carbamoyl-(2-methylpropyl)amino]acetic acid
CID 107809291
3-chloro-4-[2-(2-hydroxypropylamino)ethylamino]benzonitrile
CID 113430538
(2R)-2-[(2-chloro-4-cyanophenyl)carbamoylamino]propanoic acid
CID 107809286
(2S)-2-amino-N-(2-chloro-4-cyanophenyl)-3-methylpentanamide
CID 107808073
2-(2-chloro-4-cyanophenoxy)-N-(2-methylpropyl)acetamide
CID 8976368
3-chloro-4-(3-methylbutan-2-ylamino)benzonitrile
CID 55180669
methyl 3-(2-chloro-4-cyanoanilino)-2-methylpropanoate
CID 114003421

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-4-cyanophenyl)-3-(2-methylpropyl)thiourea?
The IUPAC name of 1-(2-chloro-4-cyanophenyl)-3-(2-methylpropyl)thiourea (CID 107807688) is 1-(2-chloro-4-cyanophenyl)-3-(2-methylpropyl)thiourea.
What is the SMILES notation for 1-(2-chloro-4-cyanophenyl)-3-(2-methylpropyl)thiourea?
The canonical SMILES for 1-(2-chloro-4-cyanophenyl)-3-(2-methylpropyl)thiourea is CC(C)CNC(=S)Nc1ccc(C#N)cc1Cl.
What is the InChIKey of 1-(2-chloro-4-cyanophenyl)-3-(2-methylpropyl)thiourea?
The InChIKey is HJJRCHPFNZRULJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN3S/c1-8(2)7-15-12(17)16-11-4-3-9(6-14)5-10(11)13/h3-5,8H,7H2,1-2H3,(H2,15,16,17).
What are the key properties of 1-(2-chloro-4-cyanophenyl)-3-(2-methylpropyl)thiourea?
1-(2-chloro-4-cyanophenyl)-3-(2-methylpropyl)thiourea has a molecular weight of 267.79 g/mol, XLogP of 3.15, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-4-cyanophenyl)-3-(2-methylpropyl)thiourea is sourced from PubChem (CID 107807688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).