1-[1-(3-chlorophenyl)ethyl]-1-methylthiourea

C10H13ClN2S — CID 62979523

IUPAC1-[1-(3-chlorophenyl)ethyl]-1-methylthiourea
SMILESCC(c1cccc(Cl)c1)N(C)C(N)=S
InChIInChI=1S/C10H13ClN2S/c1-7(13(2)10(12)14)8-4-3-5-9(11)6-8/h3-7H,1-2H3,(H2,12,14)
InChIKeyQFNRELJVQFUDBX-UHFFFAOYSA-N
MW228.75 g/mol
LogP2.58
Rot. Bonds2

About 1-[1-(3-chlorophenyl)ethyl]-1-methylthiourea

1-[1-(3-chlorophenyl)ethyl]-1-methylthiourea (PubChem CID 62979523) has the molecular formula C10H13ClN2S and a molecular weight of 228.75 g/mol. Its IUPAC name is 1-[1-(3-chlorophenyl)ethyl]-1-methylthiourea.

Molecular Properties

Compound Name1-[1-(3-chlorophenyl)ethyl]-1-methylthiourea
PubChem CID62979523
Molecular FormulaC10H13ClN2S
Molecular Weight228.75 g/mol
Exact Mass228.05
IUPAC Name1-[1-(3-chlorophenyl)ethyl]-1-methylthiourea
SMILESCC(c1cccc(Cl)c1)N(C)C(N)=S
InChIInChI=1S/C10H13ClN2S/c1-7(13(2)10(12)14)8-4-3-5-9(11)6-8/h3-7H,1-2H3,(H2,12,14)
InChIKeyQFNRELJVQFUDBX-UHFFFAOYSA-N
XLogP2.58
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.75
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-carbamothioyl-N-[1-(3-chlorophenyl)ethyl]-N,3-dimethylbutanamide
CID 62984154
1-[1-(3-chlorophenyl)ethyl]-1-methyl-3-propan-2-ylthiourea
CID 115587742
2-carbamothioyl-N-[1-(3-chlorophenyl)ethyl]-N-methylpentanamide
CID 62983984
4-[[1-(3-chlorophenyl)ethyl-methylamino]methyl]benzenecarbothioamide
CID 62980580
(2S)-2-amino-N-[(1S)-1-(3-chlorophenyl)ethyl]-N,3-dimethylbutanamide
CID 93469731
(2R)-2-amino-N-[1-(3-chlorophenyl)ethyl]-N-methyl-2-phenylacetamide
CID 61157254
6-[1-(3-chlorophenyl)ethyl-methylamino]pyridine-2-carbothioamide
CID 64594303
2-[1-(3-chlorophenyl)ethyl-methylamino]-4-methylbenzenecarbothioamide
CID 63520669
6-amino-N-[1-(3-chlorophenyl)ethyl]-N-methylpyridazine-3-carboxamide
CID 62978753
ethyl 2-[1-(3-chlorophenyl)ethyl-methylamino]-2-oxoacetate
CID 62979257
4-bromo-2-[1-(3-chlorophenyl)ethyl-methylamino]benzenecarbothioamide
CID 114903180
2-amino-6-chloro-N-[1-(3-chlorophenyl)ethyl]-N-methylbenzamide
CID 63659864

Frequently Asked Questions

What is the IUPAC name of 1-[1-(3-chlorophenyl)ethyl]-1-methylthiourea?
The IUPAC name of 1-[1-(3-chlorophenyl)ethyl]-1-methylthiourea (CID 62979523) is 1-[1-(3-chlorophenyl)ethyl]-1-methylthiourea.
What is the SMILES notation for 1-[1-(3-chlorophenyl)ethyl]-1-methylthiourea?
The canonical SMILES for 1-[1-(3-chlorophenyl)ethyl]-1-methylthiourea is CC(c1cccc(Cl)c1)N(C)C(N)=S.
What is the InChIKey of 1-[1-(3-chlorophenyl)ethyl]-1-methylthiourea?
The InChIKey is QFNRELJVQFUDBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13ClN2S/c1-7(13(2)10(12)14)8-4-3-5-9(11)6-8/h3-7H,1-2H3,(H2,12,14).
What are the key properties of 1-[1-(3-chlorophenyl)ethyl]-1-methylthiourea?
1-[1-(3-chlorophenyl)ethyl]-1-methylthiourea has a molecular weight of 228.75 g/mol, XLogP of 2.58, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3-chlorophenyl)ethyl]-1-methylthiourea is sourced from PubChem (CID 62979523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).