1-(3,4-dichlorophenyl)-3-(2,4,4-trimethylpentan-2-yl)thiourea

C15H22Cl2N2S — CID 19652237

IUPAC1-(3,4-dichlorophenyl)-3-(2,4,4-trimethylpentan-2-yl)thiourea
SMILESCC(C)(C)CC(C)(C)NC(=S)Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C15H22Cl2N2S/c1-14(2,3)9-15(4,5)19-13(20)18-10-6-7-11(16)12(17)8-10/h6-8H,9H2,1-5H3,(H2,18,19,20)
InChIKeyVIAGVIOJEBEDPB-UHFFFAOYSA-N
MW333.33 g/mol
LogP5.49
Rot. Bonds3

About 1-(3,4-dichlorophenyl)-3-(2,4,4-trimethylpentan-2-yl)thiourea

1-(3,4-dichlorophenyl)-3-(2,4,4-trimethylpentan-2-yl)thiourea (PubChem CID 19652237) has the molecular formula C15H22Cl2N2S and a molecular weight of 333.33 g/mol. Its IUPAC name is 1-(3,4-dichlorophenyl)-3-(2,4,4-trimethylpentan-2-yl)thiourea.

Molecular Properties

Compound Name1-(3,4-dichlorophenyl)-3-(2,4,4-trimethylpentan-2-yl)thiourea
PubChem CID19652237
Molecular FormulaC15H22Cl2N2S
Molecular Weight333.33 g/mol
Exact Mass332.09
IUPAC Name1-(3,4-dichlorophenyl)-3-(2,4,4-trimethylpentan-2-yl)thiourea
SMILESCC(C)(C)CC(C)(C)NC(=S)Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C15H22Cl2N2S/c1-14(2,3)9-15(4,5)19-13(20)18-10-6-7-11(16)12(17)8-10/h6-8H,9H2,1-5H3,(H2,18,19,20)
InChIKeyVIAGVIOJEBEDPB-UHFFFAOYSA-N
XLogP5.49
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500333.33
LogP ≤ 55.49
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-(2,2-dimethylpropyl)thiourea
CID 54758020
1-(4-fluorophenyl)-3-(2,4,4-trimethylpentan-2-yl)thiourea
CID 7933553
1,3-bis(3,4-dichlorophenyl)thiourea
CID 4763349
1-(3-chloro-4-methylphenyl)-3-(2-methylbutan-2-yl)thiourea
CID 19652794
1-(3-chloro-4-methoxyphenyl)-3-(2-methylbutan-2-yl)thiourea
CID 100709255
1-(3-chloro-4-hydroxyphenyl)-3-(2,4,4-trimethylpentan-2-yl)urea
CID 10086074
methyl 3-chloro-6-(2,4,4-trimethylpentan-2-ylcarbamothioylamino)-1-benzothiophene-2-carboxylate
CID 19652267
1-[4-(difluoromethoxy)phenyl]-3-(2,4,4-trimethylpentan-2-yl)thiourea
CID 8628147
1-decyl-3-(3,4-dichlorophenyl)thiourea
CID 19651195
1-(3-chloro-4-methoxyphenyl)-3-(2,4,4-trimethylpentan-2-yl)urea
CID 10245038
1-(3-chloro-4-fluorophenyl)-3-(1,3-dihydroxy-2-methylpropan-2-yl)thiourea
CID 2804702
[3-(2,4,4-trimethylpentan-2-ylcarbamothioylamino)phenyl] N-methylcarbamate
CID 88777476

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dichlorophenyl)-3-(2,4,4-trimethylpentan-2-yl)thiourea?
The IUPAC name of 1-(3,4-dichlorophenyl)-3-(2,4,4-trimethylpentan-2-yl)thiourea (CID 19652237) is 1-(3,4-dichlorophenyl)-3-(2,4,4-trimethylpentan-2-yl)thiourea.
What is the SMILES notation for 1-(3,4-dichlorophenyl)-3-(2,4,4-trimethylpentan-2-yl)thiourea?
The canonical SMILES for 1-(3,4-dichlorophenyl)-3-(2,4,4-trimethylpentan-2-yl)thiourea is CC(C)(C)CC(C)(C)NC(=S)Nc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 1-(3,4-dichlorophenyl)-3-(2,4,4-trimethylpentan-2-yl)thiourea?
The InChIKey is VIAGVIOJEBEDPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22Cl2N2S/c1-14(2,3)9-15(4,5)19-13(20)18-10-6-7-11(16)12(17)8-10/h6-8H,9H2,1-5H3,(H2,18,19,20).
What are the key properties of 1-(3,4-dichlorophenyl)-3-(2,4,4-trimethylpentan-2-yl)thiourea?
1-(3,4-dichlorophenyl)-3-(2,4,4-trimethylpentan-2-yl)thiourea has a molecular weight of 333.33 g/mol, XLogP of 5.49, 3 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-(2,4,4-trimethylpentan-2-yl)thiourea is sourced from PubChem (CID 19652237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).