1-(2,3-dichlorophenyl)-3-(dimethylamino)thiourea

C9H11Cl2N3S — CID 2731362

IUPAC1-(2,3-dichlorophenyl)-3-(dimethylamino)thiourea
SMILESCN(C)NC(=S)Nc1cccc(Cl)c1Cl
InChIInChI=1S/C9H11Cl2N3S/c1-14(2)13-9(15)12-7-5-3-4-6(10)8(7)11/h3-5H,1-2H3,(H2,12,13,15)
InChIKeyAPLCMEGYWRGYEQ-UHFFFAOYSA-N
MW264.18 g/mol
LogP2.76
Rot. Bonds2

About 1-(2,3-dichlorophenyl)-3-(dimethylamino)thiourea

1-(2,3-dichlorophenyl)-3-(dimethylamino)thiourea (PubChem CID 2731362) has the molecular formula C9H11Cl2N3S and a molecular weight of 264.18 g/mol. Its IUPAC name is 1-(2,3-dichlorophenyl)-3-(dimethylamino)thiourea.

Molecular Properties

Compound Name1-(2,3-dichlorophenyl)-3-(dimethylamino)thiourea
PubChem CID2731362
Molecular FormulaC9H11Cl2N3S
Molecular Weight264.18 g/mol
Exact Mass263.01
IUPAC Name1-(2,3-dichlorophenyl)-3-(dimethylamino)thiourea
SMILESCN(C)NC(=S)Nc1cccc(Cl)c1Cl
InChIInChI=1S/C9H11Cl2N3S/c1-14(2)13-9(15)12-7-5-3-4-6(10)8(7)11/h3-5H,1-2H3,(H2,12,13,15)
InChIKeyAPLCMEGYWRGYEQ-UHFFFAOYSA-N
XLogP2.76
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.18
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(2,3-dichlorophenyl)-3-(2-fluorophenyl)thiourea
CID 4841872
1-(2,3-dichlorophenyl)-3-pentan-2-ylthiourea
CID 19652308
1-(2,3-dichlorophenyl)-3-(2-methoxyethyl)thiourea
CID 8669095
1-(2,3-dichlorophenyl)-3-(2,5-difluorophenyl)thiourea
CID 17381854
1-(2,3-dichlorophenyl)-3-(2-methoxy-5-methylphenyl)thiourea
CID 971408
3-(2,3-dichlorophenyl)-1,1-dipentylthiourea
CID 19653296
1-(4-bromo-2-ethylphenyl)-3-(2,3-dichlorophenyl)thiourea
CID 19687705
1-(2-benzoylphenyl)-3-(2,3-dichlorophenyl)thiourea
CID 19648807
1-(2,3-dichlorophenyl)-3-[(2-methoxyphenyl)methyl]thiourea
CID 19649544
tert-butyl N-[2-[(2,3-dichlorophenyl)carbamothioylamino]ethyl]carbamate
CID 84551688
3-(2,3-dichlorophenyl)-1,1-diethylurea
CID 4098247
N-[(2,3-dichlorophenyl)carbamothioyl]-4-nitrobenzamide
CID 4981026

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dichlorophenyl)-3-(dimethylamino)thiourea?
The IUPAC name of 1-(2,3-dichlorophenyl)-3-(dimethylamino)thiourea (CID 2731362) is 1-(2,3-dichlorophenyl)-3-(dimethylamino)thiourea.
What is the SMILES notation for 1-(2,3-dichlorophenyl)-3-(dimethylamino)thiourea?
The canonical SMILES for 1-(2,3-dichlorophenyl)-3-(dimethylamino)thiourea is CN(C)NC(=S)Nc1cccc(Cl)c1Cl.
What is the InChIKey of 1-(2,3-dichlorophenyl)-3-(dimethylamino)thiourea?
The InChIKey is APLCMEGYWRGYEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11Cl2N3S/c1-14(2)13-9(15)12-7-5-3-4-6(10)8(7)11/h3-5H,1-2H3,(H2,12,13,15).
What are the key properties of 1-(2,3-dichlorophenyl)-3-(dimethylamino)thiourea?
1-(2,3-dichlorophenyl)-3-(dimethylamino)thiourea has a molecular weight of 264.18 g/mol, XLogP of 2.76, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dichlorophenyl)-3-(dimethylamino)thiourea is sourced from PubChem (CID 2731362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).