3-(3-chlorophenyl)-1,1-dimethylthiourea

C9H11ClN2S — CID 3667583

IUPAC3-(3-chlorophenyl)-1,1-dimethylthiourea
SMILESCN(C)C(=S)Nc1cccc(Cl)c1
InChIInChI=1S/C9H11ClN2S/c1-12(2)9(13)11-8-5-3-4-7(10)6-8/h3-6H,1-2H3,(H,11,13)
InChIKeyFDNJCPRUAFJRTH-UHFFFAOYSA-N
MW214.72 g/mol
LogP2.60
Rot. Bonds1

About 3-(3-chlorophenyl)-1,1-dimethylthiourea

3-(3-chlorophenyl)-1,1-dimethylthiourea (PubChem CID 3667583) has the molecular formula C9H11ClN2S and a molecular weight of 214.72 g/mol. Its IUPAC name is 3-(3-chlorophenyl)-1,1-dimethylthiourea.

Molecular Properties

Compound Name3-(3-chlorophenyl)-1,1-dimethylthiourea
PubChem CID3667583
Molecular FormulaC9H11ClN2S
Molecular Weight214.72 g/mol
Exact Mass214.03
IUPAC Name3-(3-chlorophenyl)-1,1-dimethylthiourea
SMILESCN(C)C(=S)Nc1cccc(Cl)c1
InChIInChI=1S/C9H11ClN2S/c1-12(2)9(13)11-8-5-3-4-7(10)6-8/h3-6H,1-2H3,(H,11,13)
InChIKeyFDNJCPRUAFJRTH-UHFFFAOYSA-N
XLogP2.60
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.72
LogP ≤ 52.60
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

1,1-dibutyl-3-(3-chlorophenyl)thiourea
CID 3807195
3-(4-chlorophenyl)-1,1-dimethylthiourea;hydroiodide
CID 118931463
(3-chlorophenyl)thiourea
CID 2734794
azanium N-(3-chlorophenyl)carbamodithioate
CID 14386032
1-(3-chlorophenyl)-3-ethylthiourea
CID 872568
1-carbamothioyl-3-(3-chlorophenyl)thiourea
CID 12932383
3-chloro-N-(dimethylcarbamothioyl)benzamide
CID 2302012
1-(3-chloro-4-methylphenyl)-3-(3-chlorophenyl)thiourea
CID 5017952
N'-(3-chlorophenyl)-N-[3-(dimethylamino)phenyl]oxamide
CID 108516523
N-(3-chlorophenyl)-3-[methyl-[(3-methylphenyl)carbamothioyl]amino]pyrazole-1-carbothioamide
CID 146507057
N-(3-chlorophenyl)acetamide;N-phenylacetamide
CID 160915382
methyl N-(3-chlorophenyl)carbamate
CID 16529

Frequently Asked Questions

What is the IUPAC name of 3-(3-chlorophenyl)-1,1-dimethylthiourea?
The IUPAC name of 3-(3-chlorophenyl)-1,1-dimethylthiourea (CID 3667583) is 3-(3-chlorophenyl)-1,1-dimethylthiourea.
What is the SMILES notation for 3-(3-chlorophenyl)-1,1-dimethylthiourea?
The canonical SMILES for 3-(3-chlorophenyl)-1,1-dimethylthiourea is CN(C)C(=S)Nc1cccc(Cl)c1.
What is the InChIKey of 3-(3-chlorophenyl)-1,1-dimethylthiourea?
The InChIKey is FDNJCPRUAFJRTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11ClN2S/c1-12(2)9(13)11-8-5-3-4-7(10)6-8/h3-6H,1-2H3,(H,11,13).
What are the key properties of 3-(3-chlorophenyl)-1,1-dimethylthiourea?
3-(3-chlorophenyl)-1,1-dimethylthiourea has a molecular weight of 214.72 g/mol, XLogP of 2.60, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chlorophenyl)-1,1-dimethylthiourea is sourced from PubChem (CID 3667583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).