[2-chloro-5-(dimethylamino)phenyl]thiourea

C9H12ClN3S — CID 46904979

IUPAC[2-chloro-5-(dimethylamino)phenyl]thiourea
SMILESCN(C)c1ccc(Cl)c(NC(N)=S)c1
InChIInChI=1S/C9H12ClN3S/c1-13(2)6-3-4-7(10)8(5-6)12-9(11)14/h3-5H,1-2H3,(H3,11,12,14)
InChIKeyYHSVFEGPDCWBHJ-UHFFFAOYSA-N
MW229.74 g/mol
LogP2.06
Rot. Bonds2

About [2-chloro-5-(dimethylamino)phenyl]thiourea

[2-chloro-5-(dimethylamino)phenyl]thiourea (PubChem CID 46904979) has the molecular formula C9H12ClN3S and a molecular weight of 229.74 g/mol. Its IUPAC name is [2-chloro-5-(dimethylamino)phenyl]thiourea.

Molecular Properties

Compound Name[2-chloro-5-(dimethylamino)phenyl]thiourea
PubChem CID46904979
Molecular FormulaC9H12ClN3S
Molecular Weight229.74 g/mol
Exact Mass229.04
IUPAC Name[2-chloro-5-(dimethylamino)phenyl]thiourea
SMILESCN(C)c1ccc(Cl)c(NC(N)=S)c1
InChIInChI=1S/C9H12ClN3S/c1-13(2)6-3-4-7(10)8(5-6)12-9(11)14/h3-5H,1-2H3,(H3,11,12,14)
InChIKeyYHSVFEGPDCWBHJ-UHFFFAOYSA-N
XLogP2.06
TPSA41.29 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.74
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(2-Chlorophenyl)thiourea
CID 737139
Di-p-chlorophenylthiourea
CID 2798589
4-Chlorophenyl-2-thiourea
CID 735843
1-(4-chlorophenyl)-1H-imidazole-2-thiol
CID 737890
3-(4-Chlorophenyl)-1,1-dimethyl-2-thiourea
CID 2731043
1-(2,4-Dichlorophenyl)-2-thiourea
CID 2746442
1-(2-Chlorophenyl)imidazoline-2-thione
CID 2757789
1-(4-Chlorophenyl)-3-phenyl-2-thiourea
CID 853759
N-(4-chlorophenyl)-N'-cyclohexylthiourea
CID 709206
(Aminomethylamino)((4-chlorophenyl)amino)methane-1-thione
CID 2060916
N-(2,4-dichlorophenyl)-4-methylpiperazine-1-carbothioamide
CID 881854
2(1H)-Pyrimidinethione, 1-(p-chlorophenyl)-3,4-dihydro-4,4,6-trimethyl-
CID 686413

Frequently Asked Questions

What is the IUPAC name of [2-chloro-5-(dimethylamino)phenyl]thiourea?
The IUPAC name of [2-chloro-5-(dimethylamino)phenyl]thiourea (CID 46904979) is [2-chloro-5-(dimethylamino)phenyl]thiourea.
What is the SMILES notation for [2-chloro-5-(dimethylamino)phenyl]thiourea?
The canonical SMILES for [2-chloro-5-(dimethylamino)phenyl]thiourea is CN(C)c1ccc(Cl)c(NC(N)=S)c1.
What is the InChIKey of [2-chloro-5-(dimethylamino)phenyl]thiourea?
The InChIKey is YHSVFEGPDCWBHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12ClN3S/c1-13(2)6-3-4-7(10)8(5-6)12-9(11)14/h3-5H,1-2H3,(H3,11,12,14).
What are the key properties of [2-chloro-5-(dimethylamino)phenyl]thiourea?
[2-chloro-5-(dimethylamino)phenyl]thiourea has a molecular weight of 229.74 g/mol, XLogP of 2.06, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-chloro-5-(dimethylamino)phenyl]thiourea is sourced from PubChem (CID 46904979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).