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

C13H18Cl2N2S — CID 19676369

IUPAC1-(2,4-dichlorophenyl)-3-(3,3-dimethylbutan-2-yl)thiourea
SMILESCC(NC(=S)Nc1ccc(Cl)cc1Cl)C(C)(C)C
InChIInChI=1S/C13H18Cl2N2S/c1-8(13(2,3)4)16-12(18)17-11-6-5-9(14)7-10(11)15/h5-8H,1-4H3,(H2,16,17,18)
InChIKeyCDKPOVZWBPVAFN-UHFFFAOYSA-N
MW305.27 g/mol
LogP4.71
Rot. Bonds2

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

1-(2,4-dichlorophenyl)-3-(3,3-dimethylbutan-2-yl)thiourea (PubChem CID 19676369) has the molecular formula C13H18Cl2N2S and a molecular weight of 305.27 g/mol. Its IUPAC name is 1-(2,4-dichlorophenyl)-3-(3,3-dimethylbutan-2-yl)thiourea.

Molecular Properties

Compound Name1-(2,4-dichlorophenyl)-3-(3,3-dimethylbutan-2-yl)thiourea
PubChem CID19676369
Molecular FormulaC13H18Cl2N2S
Molecular Weight305.27 g/mol
Exact Mass304.06
IUPAC Name1-(2,4-dichlorophenyl)-3-(3,3-dimethylbutan-2-yl)thiourea
SMILESCC(NC(=S)Nc1ccc(Cl)cc1Cl)C(C)(C)C
InChIInChI=1S/C13H18Cl2N2S/c1-8(13(2,3)4)16-12(18)17-11-6-5-9(14)7-10(11)15/h5-8H,1-4H3,(H2,16,17,18)
InChIKeyCDKPOVZWBPVAFN-UHFFFAOYSA-N
XLogP4.71
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.27
LogP ≤ 54.71
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-(2,4-dichlorophenyl)-3-methylthiourea
CID 3310564
1-(3-chloro-2-methylphenyl)-3-(3,3-dimethylbutan-2-yl)thiourea
CID 3753284
1-(2,4-dichlorophenyl)-3-[2,6-di(propan-2-yl)phenyl]thiourea
CID 19687856
1-(2,4-dichlorophenyl)-3-[(2R)-4-phenylbutan-2-yl]thiourea
CID 2454898
3-(2,4-dichlorophenyl)-1-[(2,4-dichlorophenyl)carbamothioylamino]-1-methylthiourea
CID 2370185
1-(2,4-dichlorophenyl)-3-[1-(1,3-dimethylpyrazol-4-yl)ethyl]thiourea
CID 19469263
1-(2,4-dichlorophenyl)-3-propylthiourea
CID 2281624
3-chloro-4-(3,3-dimethylbutan-2-ylcarbamoylamino)benzoic acid
CID 104829282
1-(2,4-dichlorophenyl)-3-(3-methylbutanoylamino)thiourea
CID 47102452
1-(2,4-dichlorophenyl)-3-[(1R)-1-(1-ethyl-5-methylpyrazol-4-yl)ethyl]thiourea
CID 2212322
1-(2,4-dichlorophenyl)-3-phenylthiourea
CID 800229
2-methyl-N-[2,2,2-trichloro-1-[(2,4-dichlorophenyl)carbamothioylamino]ethyl]benzamide
CID 3092501

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dichlorophenyl)-3-(3,3-dimethylbutan-2-yl)thiourea?
The IUPAC name of 1-(2,4-dichlorophenyl)-3-(3,3-dimethylbutan-2-yl)thiourea (CID 19676369) is 1-(2,4-dichlorophenyl)-3-(3,3-dimethylbutan-2-yl)thiourea.
What is the SMILES notation for 1-(2,4-dichlorophenyl)-3-(3,3-dimethylbutan-2-yl)thiourea?
The canonical SMILES for 1-(2,4-dichlorophenyl)-3-(3,3-dimethylbutan-2-yl)thiourea is CC(NC(=S)Nc1ccc(Cl)cc1Cl)C(C)(C)C.
What is the InChIKey of 1-(2,4-dichlorophenyl)-3-(3,3-dimethylbutan-2-yl)thiourea?
The InChIKey is CDKPOVZWBPVAFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18Cl2N2S/c1-8(13(2,3)4)16-12(18)17-11-6-5-9(14)7-10(11)15/h5-8H,1-4H3,(H2,16,17,18).
What are the key properties of 1-(2,4-dichlorophenyl)-3-(3,3-dimethylbutan-2-yl)thiourea?
1-(2,4-dichlorophenyl)-3-(3,3-dimethylbutan-2-yl)thiourea has a molecular weight of 305.27 g/mol, XLogP of 4.71, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dichlorophenyl)-3-(3,3-dimethylbutan-2-yl)thiourea is sourced from PubChem (CID 19676369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).