1-[3-(N-methylanilino)propyl]-3-(5-methyl-2-pyridinyl)thiourea

C17H22N4S — CID 100742886

IUPAC1-[3-(N-methylanilino)propyl]-3-(5-methyl-2-pyridinyl)thiourea
SMILESCc1ccc(NC(=S)NCCCN(C)c2ccccc2)nc1
InChIInChI=1S/C17H22N4S/c1-14-9-10-16(19-13-14)20-17(22)18-11-6-12-21(2)15-7-4-3-5-8-15/h3-5,7-10,13H,6,11-12H2,1-2H3,(H2,18,19,20,22)
InChIKeyVAIDAUAGYLYPPO-UHFFFAOYSA-N
MW314.46 g/mol
LogP3.20
Rot. Bonds6

About 1-[3-(N-methylanilino)propyl]-3-(5-methyl-2-pyridinyl)thiourea

1-[3-(N-methylanilino)propyl]-3-(5-methyl-2-pyridinyl)thiourea (PubChem CID 100742886) has the molecular formula C17H22N4S and a molecular weight of 314.46 g/mol. Its IUPAC name is 1-[3-(N-methylanilino)propyl]-3-(5-methyl-2-pyridinyl)thiourea.

Molecular Properties

Compound Name1-[3-(N-methylanilino)propyl]-3-(5-methyl-2-pyridinyl)thiourea
PubChem CID100742886
Molecular FormulaC17H22N4S
Molecular Weight314.46 g/mol
Exact Mass314.16
IUPAC Name1-[3-(N-methylanilino)propyl]-3-(5-methyl-2-pyridinyl)thiourea
SMILESCc1ccc(NC(=S)NCCCN(C)c2ccccc2)nc1
InChIInChI=1S/C17H22N4S/c1-14-9-10-16(19-13-14)20-17(22)18-11-6-12-21(2)15-7-4-3-5-8-15/h3-5,7-10,13H,6,11-12H2,1-2H3,(H2,18,19,20,22)
InChIKeyVAIDAUAGYLYPPO-UHFFFAOYSA-N
XLogP3.20
TPSA40.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.46
LogP ≤ 53.20
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

1-[3-(N-methylanilino)propyl]-3-(2,4,5-trimethylphenyl)thiourea
CID 5197733
1-(2-benzylsulfanylethyl)-3-(5-methyl-2-pyridinyl)thiourea
CID 100586045
1-(4-tert-butylphenyl)-3-[3-(N-methylanilino)propyl]thiourea
CID 74225556
1-(3-fluorophenyl)-3-[3-(N-methylanilino)propyl]thiourea
CID 100742521
1-(2,4-difluorophenyl)-3-[3-(N-methylanilino)propyl]thiourea
CID 92511958
1-[2-(N,4-dimethylanilino)ethyl]-3-(4-methyl-2-pyridinyl)thiourea
CID 100754160
1-[3-(N-methylanilino)propyl]-3-(4-nitrophenyl)thiourea
CID 8657617
4-methyl-N-[3-(N-methylanilino)propyl]benzamide
CID 27746793
1-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-3-(5-methyl-2-pyridinyl)thiourea
CID 100586720
1-[3-[(2R)-2-methyl-2,3-dihydroindol-1-yl]propyl]-3-(5-methyl-2-pyridinyl)thiourea
CID 125048128
N-[3-(N-methylanilino)propyl]-6-(propan-2-ylamino)pyridine-3-carboxamide
CID 44764046
1-benzhydryl-3-(5-methyl-2-pyridinyl)thiourea
CID 100664632

Frequently Asked Questions

What is the IUPAC name of 1-[3-(N-methylanilino)propyl]-3-(5-methyl-2-pyridinyl)thiourea?
The IUPAC name of 1-[3-(N-methylanilino)propyl]-3-(5-methyl-2-pyridinyl)thiourea (CID 100742886) is 1-[3-(N-methylanilino)propyl]-3-(5-methyl-2-pyridinyl)thiourea.
What is the SMILES notation for 1-[3-(N-methylanilino)propyl]-3-(5-methyl-2-pyridinyl)thiourea?
The canonical SMILES for 1-[3-(N-methylanilino)propyl]-3-(5-methyl-2-pyridinyl)thiourea is Cc1ccc(NC(=S)NCCCN(C)c2ccccc2)nc1.
What is the InChIKey of 1-[3-(N-methylanilino)propyl]-3-(5-methyl-2-pyridinyl)thiourea?
The InChIKey is VAIDAUAGYLYPPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4S/c1-14-9-10-16(19-13-14)20-17(22)18-11-6-12-21(2)15-7-4-3-5-8-15/h3-5,7-10,13H,6,11-12H2,1-2H3,(H2,18,19,20,22).
What are the key properties of 1-[3-(N-methylanilino)propyl]-3-(5-methyl-2-pyridinyl)thiourea?
1-[3-(N-methylanilino)propyl]-3-(5-methyl-2-pyridinyl)thiourea has a molecular weight of 314.46 g/mol, XLogP of 3.20, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(N-methylanilino)propyl]-3-(5-methyl-2-pyridinyl)thiourea is sourced from PubChem (CID 100742886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).