2-[3-(N-methylanilino)propylamino]benzenecarbothioamide

C17H21N3S — CID 28601359

IUPAC2-[3-(N-methylanilino)propylamino]benzenecarbothioamide
SMILESCN(CCCNc1ccccc1C(N)=S)c1ccccc1
InChIInChI=1S/C17H21N3S/c1-20(14-8-3-2-4-9-14)13-7-12-19-16-11-6-5-10-15(16)17(18)21/h2-6,8-11,19H,7,12-13H2,1H3,(H2,18,21)
InChIKeyZGZVEXLECWEZQR-UHFFFAOYSA-N
MW299.44 g/mol
LogP3.26
Rot. Bonds7

About 2-[3-(N-methylanilino)propylamino]benzenecarbothioamide

2-[3-(N-methylanilino)propylamino]benzenecarbothioamide (PubChem CID 28601359) has the molecular formula C17H21N3S and a molecular weight of 299.44 g/mol. Its IUPAC name is 2-[3-(N-methylanilino)propylamino]benzenecarbothioamide.

Molecular Properties

Compound Name2-[3-(N-methylanilino)propylamino]benzenecarbothioamide
PubChem CID28601359
Molecular FormulaC17H21N3S
Molecular Weight299.44 g/mol
Exact Mass299.15
IUPAC Name2-[3-(N-methylanilino)propylamino]benzenecarbothioamide
SMILESCN(CCCNc1ccccc1C(N)=S)c1ccccc1
InChIInChI=1S/C17H21N3S/c1-20(14-8-3-2-4-9-14)13-7-12-19-16-11-6-5-10-15(16)17(18)21/h2-6,8-11,19H,7,12-13H2,1H3,(H2,18,21)
InChIKeyZGZVEXLECWEZQR-UHFFFAOYSA-N
XLogP3.26
TPSA41.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.44
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(4-methylpentylamino)benzenecarbothioamide
CID 63004209
2-[2-(diethylamino)ethylamino]benzenecarbothioamide
CID 28601052
2-(2-fluoroethylamino)benzenecarbothioamide
CID 130504409
2-[2-(2-methylphenyl)ethylamino]benzenecarbothioamide
CID 79749161
3-[2-[3-(dimethylamino)propylamino]phenyl]-3-iminopropanethioamide
CID 142146086
6-[3-(N-methylanilino)propylamino]pyridazine-3-carboxamide
CID 79006061
2-[3-(dimethylamino)propylamino]-5-fluorobenzenecarbothioamide
CID 55234302
3-amino-3-methyl-N-[3-(N-methylanilino)propyl]butanamide
CID 64685522
4-[3-(N-methylanilino)propylamino]-3-nitrobenzamide
CID 9108749
N',N'-dimethyl-N-[3-(N-methylanilino)propyl]propane-1,3-diamine
CID 114525044
N'-methyl-N-(2-nitro-3-pyridinyl)-N'-phenylpropane-1,3-diamine
CID 115585416
4-methyl-1-N-[3-(N-methylanilino)propyl]benzene-1,3-diamine
CID 62910733

Frequently Asked Questions

What is the IUPAC name of 2-[3-(N-methylanilino)propylamino]benzenecarbothioamide?
The IUPAC name of 2-[3-(N-methylanilino)propylamino]benzenecarbothioamide (CID 28601359) is 2-[3-(N-methylanilino)propylamino]benzenecarbothioamide.
What is the SMILES notation for 2-[3-(N-methylanilino)propylamino]benzenecarbothioamide?
The canonical SMILES for 2-[3-(N-methylanilino)propylamino]benzenecarbothioamide is CN(CCCNc1ccccc1C(N)=S)c1ccccc1.
What is the InChIKey of 2-[3-(N-methylanilino)propylamino]benzenecarbothioamide?
The InChIKey is ZGZVEXLECWEZQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3S/c1-20(14-8-3-2-4-9-14)13-7-12-19-16-11-6-5-10-15(16)17(18)21/h2-6,8-11,19H,7,12-13H2,1H3,(H2,18,21).
What are the key properties of 2-[3-(N-methylanilino)propylamino]benzenecarbothioamide?
2-[3-(N-methylanilino)propylamino]benzenecarbothioamide has a molecular weight of 299.44 g/mol, XLogP of 3.26, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(N-methylanilino)propylamino]benzenecarbothioamide is sourced from PubChem (CID 28601359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).