1-(3-chloro-2-methylphenyl)-3-(3,3-dimethylbutan-2-yl)thiourea

C14H21ClN2S — CID 3753284

IUPAC1-(3-chloro-2-methylphenyl)-3-(3,3-dimethylbutan-2-yl)thiourea
SMILESCc1c(Cl)cccc1NC(=S)NC(C)C(C)(C)C
InChIInChI=1S/C14H21ClN2S/c1-9-11(15)7-6-8-12(9)17-13(18)16-10(2)14(3,4)5/h6-8,10H,1-5H3,(H2,16,17,18)
InChIKeyBSRZKABEEZUYFC-UHFFFAOYSA-N
MW284.86 g/mol
LogP4.37
Rot. Bonds2

About 1-(3-chloro-2-methylphenyl)-3-(3,3-dimethylbutan-2-yl)thiourea

1-(3-chloro-2-methylphenyl)-3-(3,3-dimethylbutan-2-yl)thiourea (PubChem CID 3753284) has the molecular formula C14H21ClN2S and a molecular weight of 284.86 g/mol. Its IUPAC name is 1-(3-chloro-2-methylphenyl)-3-(3,3-dimethylbutan-2-yl)thiourea.

Molecular Properties

Compound Name1-(3-chloro-2-methylphenyl)-3-(3,3-dimethylbutan-2-yl)thiourea
PubChem CID3753284
Molecular FormulaC14H21ClN2S
Molecular Weight284.86 g/mol
Exact Mass284.11
IUPAC Name1-(3-chloro-2-methylphenyl)-3-(3,3-dimethylbutan-2-yl)thiourea
SMILESCc1c(Cl)cccc1NC(=S)NC(C)C(C)(C)C
InChIInChI=1S/C14H21ClN2S/c1-9-11(15)7-6-8-12(9)17-13(18)16-10(2)14(3,4)5/h6-8,10H,1-5H3,(H2,16,17,18)
InChIKeyBSRZKABEEZUYFC-UHFFFAOYSA-N
XLogP4.37
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.86
LogP ≤ 54.37
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-chloro-2-methylphenyl)-3-[(2R)-pentan-2-yl]thiourea
CID 8618280
1-(3-chloro-2-methylphenyl)-3-[(1R)-1-phenylethyl]thiourea
CID 8656271
1-(3-chloro-2-methylphenyl)-3-methylthiourea
CID 976431
1-(3-chloro-2-methylphenyl)-3-[(2R)-heptan-2-yl]thiourea
CID 8007946
1-(3-chloro-2-methylphenyl)-3-[(1R)-1-(3-chlorophenyl)ethyl]thiourea
CID 8676120
1-[(1R)-1-(2-bromophenyl)ethyl]-3-(3-chloro-2-methylphenyl)thiourea
CID 8677480
1-(2,4-dichlorophenyl)-3-(3,3-dimethylbutan-2-yl)thiourea
CID 19676369
1-(3-chloro-2-methylphenyl)-3-[(1S)-1-(4-methoxyphenyl)-2-methylpropyl]thiourea
CID 9096658
1-(3-chloro-2-methylphenyl)-3-[(S)-phenyl(pyridin-4-yl)methyl]thiourea
CID 9232692
1-(3-chloro-2-methylphenyl)-3-(3-chlorophenyl)thiourea
CID 976499
2-amino-N-(3-chloro-2-methylphenyl)-3,3-dimethylbutanamide
CID 76892391
1-(4-butan-2-ylphenyl)-3-(3-chloro-2-methylphenyl)thiourea
CID 4036004

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-2-methylphenyl)-3-(3,3-dimethylbutan-2-yl)thiourea?
The IUPAC name of 1-(3-chloro-2-methylphenyl)-3-(3,3-dimethylbutan-2-yl)thiourea (CID 3753284) is 1-(3-chloro-2-methylphenyl)-3-(3,3-dimethylbutan-2-yl)thiourea.
What is the SMILES notation for 1-(3-chloro-2-methylphenyl)-3-(3,3-dimethylbutan-2-yl)thiourea?
The canonical SMILES for 1-(3-chloro-2-methylphenyl)-3-(3,3-dimethylbutan-2-yl)thiourea is Cc1c(Cl)cccc1NC(=S)NC(C)C(C)(C)C.
What is the InChIKey of 1-(3-chloro-2-methylphenyl)-3-(3,3-dimethylbutan-2-yl)thiourea?
The InChIKey is BSRZKABEEZUYFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21ClN2S/c1-9-11(15)7-6-8-12(9)17-13(18)16-10(2)14(3,4)5/h6-8,10H,1-5H3,(H2,16,17,18).
What are the key properties of 1-(3-chloro-2-methylphenyl)-3-(3,3-dimethylbutan-2-yl)thiourea?
1-(3-chloro-2-methylphenyl)-3-(3,3-dimethylbutan-2-yl)thiourea has a molecular weight of 284.86 g/mol, XLogP of 4.37, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-2-methylphenyl)-3-(3,3-dimethylbutan-2-yl)thiourea is sourced from PubChem (CID 3753284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).