1-(3,4-dichlorophenyl)-3-(2,2-dimethylpropyl)thiourea

C12H16Cl2N2S — CID 54758020

IUPAC1-(3,4-dichlorophenyl)-3-(2,2-dimethylpropyl)thiourea
SMILESCC(C)(C)CNC(=S)Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C12H16Cl2N2S/c1-12(2,3)7-15-11(17)16-8-4-5-9(13)10(14)6-8/h4-6H,7H2,1-3H3,(H2,15,16,17)
InChIKeyPDASXNMQFHOBCK-UHFFFAOYSA-N
MW291.25 g/mol
LogP4.33
Rot. Bonds2

About 1-(3,4-dichlorophenyl)-3-(2,2-dimethylpropyl)thiourea

1-(3,4-dichlorophenyl)-3-(2,2-dimethylpropyl)thiourea (PubChem CID 54758020) has the molecular formula C12H16Cl2N2S and a molecular weight of 291.25 g/mol. Its IUPAC name is 1-(3,4-dichlorophenyl)-3-(2,2-dimethylpropyl)thiourea.

Molecular Properties

Compound Name1-(3,4-dichlorophenyl)-3-(2,2-dimethylpropyl)thiourea
PubChem CID54758020
Molecular FormulaC12H16Cl2N2S
Molecular Weight291.25 g/mol
Exact Mass290.04
IUPAC Name1-(3,4-dichlorophenyl)-3-(2,2-dimethylpropyl)thiourea
SMILESCC(C)(C)CNC(=S)Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C12H16Cl2N2S/c1-12(2,3)7-15-11(17)16-8-4-5-9(13)10(14)6-8/h4-6H,7H2,1-3H3,(H2,15,16,17)
InChIKeyPDASXNMQFHOBCK-UHFFFAOYSA-N
XLogP4.33
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.25
LogP ≤ 54.33
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-(3,4-dichlorophenyl)-3-(2,4,4-trimethylpentan-2-yl)thiourea
CID 19652237
1,3-bis(3,4-dichlorophenyl)thiourea
CID 4763349
1-(4-tert-butylphenyl)-3-(2,2-dimethylpropyl)thiourea
CID 168749874
1-decyl-3-(3,4-dichlorophenyl)thiourea
CID 19651195
3-[(3,4-dichlorophenyl)carbamothioylamino]propanoic acid
CID 2826683
1-(3,4-dichlorophenyl)-3-[(2-ethylpyrazol-3-yl)methyl]thiourea
CID 19326949
1-(3,4-dichlorophenyl)-3-(pyridin-2-ylmethyl)thiourea
CID 886442
1-[2-(3-chlorophenyl)ethyl]-3-(3,4-dichlorophenyl)thiourea
CID 19649987
1-[2-(azepan-1-yl)-2-methylpropyl]-3-(3-chloro-4-fluorophenyl)thiourea
CID 21008709
1-(3,4-dichlorophenyl)-3-[(1-ethylpyrazol-3-yl)methyl]thiourea
CID 19571907
1-(3,4-dichlorophenyl)-3-(3,5-dimethoxyphenyl)thiourea
CID 5078814
1-(3,4-dichlorophenyl)-3-(3-fluoro-4-methylphenyl)thiourea
CID 17383573

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dichlorophenyl)-3-(2,2-dimethylpropyl)thiourea?
The IUPAC name of 1-(3,4-dichlorophenyl)-3-(2,2-dimethylpropyl)thiourea (CID 54758020) is 1-(3,4-dichlorophenyl)-3-(2,2-dimethylpropyl)thiourea.
What is the SMILES notation for 1-(3,4-dichlorophenyl)-3-(2,2-dimethylpropyl)thiourea?
The canonical SMILES for 1-(3,4-dichlorophenyl)-3-(2,2-dimethylpropyl)thiourea is CC(C)(C)CNC(=S)Nc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 1-(3,4-dichlorophenyl)-3-(2,2-dimethylpropyl)thiourea?
The InChIKey is PDASXNMQFHOBCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16Cl2N2S/c1-12(2,3)7-15-11(17)16-8-4-5-9(13)10(14)6-8/h4-6H,7H2,1-3H3,(H2,15,16,17).
What are the key properties of 1-(3,4-dichlorophenyl)-3-(2,2-dimethylpropyl)thiourea?
1-(3,4-dichlorophenyl)-3-(2,2-dimethylpropyl)thiourea has a molecular weight of 291.25 g/mol, XLogP of 4.33, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dichlorophenyl)-3-(2,2-dimethylpropyl)thiourea is sourced from PubChem (CID 54758020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).