4-(3-methoxypropylamino)-3-methylbenzenecarbothioamide

C12H18N2OS — CID 60929588

IUPAC4-(3-methoxypropylamino)-3-methylbenzenecarbothioamide
SMILESCOCCCNc1ccc(C(N)=S)cc1C
InChIInChI=1S/C12H18N2OS/c1-9-8-10(12(13)16)4-5-11(9)14-6-3-7-15-2/h4-5,8,14H,3,6-7H2,1-2H3,(H2,13,16)
InChIKeyJPNHOGQHBJUSHW-UHFFFAOYSA-N
MW238.36 g/mol
LogP2.08
Rot. Bonds6

About 4-(3-methoxypropylamino)-3-methylbenzenecarbothioamide

4-(3-methoxypropylamino)-3-methylbenzenecarbothioamide (PubChem CID 60929588) has the molecular formula C12H18N2OS and a molecular weight of 238.36 g/mol. Its IUPAC name is 4-(3-methoxypropylamino)-3-methylbenzenecarbothioamide.

Molecular Properties

Compound Name4-(3-methoxypropylamino)-3-methylbenzenecarbothioamide
PubChem CID60929588
Molecular FormulaC12H18N2OS
Molecular Weight238.36 g/mol
Exact Mass238.11
IUPAC Name4-(3-methoxypropylamino)-3-methylbenzenecarbothioamide
SMILESCOCCCNc1ccc(C(N)=S)cc1C
InChIInChI=1S/C12H18N2OS/c1-9-8-10(12(13)16)4-5-11(9)14-6-3-7-15-2/h4-5,8,14H,3,6-7H2,1-2H3,(H2,13,16)
InChIKeyJPNHOGQHBJUSHW-UHFFFAOYSA-N
XLogP2.08
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.36
LogP ≤ 52.08
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-N-(6-methoxyhexyl)-2-methylbenzene-1,4-diamine
CID 58596116
3-methyl-4-(2-thiophen-3-ylethylamino)benzenecarbothioamide
CID 54954004
ethyl 4-(3-methoxypropylcarbamothioylamino)-3-methylbenzoate
CID 100584212
3-methyl-4-(2-pyridin-2-ylethylamino)benzenecarbothioamide
CID 54934528
4-(2-methoxyethoxymethyl)-3-methylbenzenecarbothioamide
CID 114482192
4-(butylamino)-3-chlorobenzenecarbothioamide
CID 63088934
4-(3-ethoxypropylamino)-3-methylbenzoic acid
CID 62709939
3-methyl-4-(pentan-3-ylamino)benzenecarbothioamide
CID 60929071
3-fluoro-4-(pentylamino)benzenecarbothioamide
CID 43657742
4-(heptylamino)-3-methylbenzamide
CID 43706885
4-(2-methoxyanilino)-3-methylbenzenecarbothioamide
CID 54934144
4-[[2-(2,4-dimethylanilino)acetyl]amino]-N-(3-methoxypropyl)benzamide
CID 54811419

Frequently Asked Questions

What is the IUPAC name of 4-(3-methoxypropylamino)-3-methylbenzenecarbothioamide?
The IUPAC name of 4-(3-methoxypropylamino)-3-methylbenzenecarbothioamide (CID 60929588) is 4-(3-methoxypropylamino)-3-methylbenzenecarbothioamide.
What is the SMILES notation for 4-(3-methoxypropylamino)-3-methylbenzenecarbothioamide?
The canonical SMILES for 4-(3-methoxypropylamino)-3-methylbenzenecarbothioamide is COCCCNc1ccc(C(N)=S)cc1C.
What is the InChIKey of 4-(3-methoxypropylamino)-3-methylbenzenecarbothioamide?
The InChIKey is JPNHOGQHBJUSHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2OS/c1-9-8-10(12(13)16)4-5-11(9)14-6-3-7-15-2/h4-5,8,14H,3,6-7H2,1-2H3,(H2,13,16).
What are the key properties of 4-(3-methoxypropylamino)-3-methylbenzenecarbothioamide?
4-(3-methoxypropylamino)-3-methylbenzenecarbothioamide has a molecular weight of 238.36 g/mol, XLogP of 2.08, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methoxypropylamino)-3-methylbenzenecarbothioamide is sourced from PubChem (CID 60929588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).