4-(2-aminopropylsulfanylmethyl)-3-methylbenzamide

C12H18N2OS — CID 114483896

IUPAC4-(2-aminopropylsulfanylmethyl)-3-methylbenzamide
SMILESCc1cc(C(N)=O)ccc1CSCC(C)N
InChIInChI=1S/C12H18N2OS/c1-8-5-10(12(14)15)3-4-11(8)7-16-6-9(2)13/h3-5,9H,6-7,13H2,1-2H3,(H2,14,15)
InChIKeySPYYTHDQLZRVQR-UHFFFAOYSA-N
MW238.36 g/mol
LogP1.67
Rot. Bonds5

About 4-(2-aminopropylsulfanylmethyl)-3-methylbenzamide

4-(2-aminopropylsulfanylmethyl)-3-methylbenzamide (PubChem CID 114483896) has the molecular formula C12H18N2OS and a molecular weight of 238.36 g/mol. Its IUPAC name is 4-(2-aminopropylsulfanylmethyl)-3-methylbenzamide.

Molecular Properties

Compound Name4-(2-aminopropylsulfanylmethyl)-3-methylbenzamide
PubChem CID114483896
Molecular FormulaC12H18N2OS
Molecular Weight238.36 g/mol
Exact Mass238.11
IUPAC Name4-(2-aminopropylsulfanylmethyl)-3-methylbenzamide
SMILESCc1cc(C(N)=O)ccc1CSCC(C)N
InChIInChI=1S/C12H18N2OS/c1-8-5-10(12(14)15)3-4-11(8)7-16-6-9(2)13/h3-5,9H,6-7,13H2,1-2H3,(H2,14,15)
InChIKeySPYYTHDQLZRVQR-UHFFFAOYSA-N
XLogP1.67
TPSA69.11 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.36
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(4-carbamoyl-2-methylphenyl)methylsulfanyl]acetic acid
CID 114479212
2-[1-[(4-carbamoyl-2-methylphenyl)methylsulfanylmethyl]cyclopropyl]acetic acid
CID 114479239
3-methyl-4-[(propan-2-ylamino)methyl]benzamide
CID 114479524
3-methyl-4-(2-methyl-3-oxobutyl)benzamide
CID 23442295
2-(2-aminopropylsulfanylmethyl)benzamide
CID 66218202
4-[(4-carbamoyl-2-methylphenyl)methylsulfanyl]benzoic acid
CID 114479218
ethyl 2-amino-3-[(4-carbamoyl-2-chlorophenyl)methylsulfanyl]propanoate
CID 102666759
4-[(dimethylamino)methyl]-3-methylbenzamide
CID 130557552
4-[(2R)-2-aminopropyl]-3-methylbenzoic acid
CID 91048329
4-(anilinomethyl)-3-methylbenzamide
CID 114479545
4-[(3-amino-5-fluorophenyl)sulfanylmethyl]-3-methylbenzamide
CID 114483888
(4-carbamoyl-2-methylphenyl)methanesulfinate
CID 70670718

Frequently Asked Questions

What is the IUPAC name of 4-(2-aminopropylsulfanylmethyl)-3-methylbenzamide?
The IUPAC name of 4-(2-aminopropylsulfanylmethyl)-3-methylbenzamide (CID 114483896) is 4-(2-aminopropylsulfanylmethyl)-3-methylbenzamide.
What is the SMILES notation for 4-(2-aminopropylsulfanylmethyl)-3-methylbenzamide?
The canonical SMILES for 4-(2-aminopropylsulfanylmethyl)-3-methylbenzamide is Cc1cc(C(N)=O)ccc1CSCC(C)N.
What is the InChIKey of 4-(2-aminopropylsulfanylmethyl)-3-methylbenzamide?
The InChIKey is SPYYTHDQLZRVQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2OS/c1-8-5-10(12(14)15)3-4-11(8)7-16-6-9(2)13/h3-5,9H,6-7,13H2,1-2H3,(H2,14,15).
What are the key properties of 4-(2-aminopropylsulfanylmethyl)-3-methylbenzamide?
4-(2-aminopropylsulfanylmethyl)-3-methylbenzamide has a molecular weight of 238.36 g/mol, XLogP of 1.67, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-aminopropylsulfanylmethyl)-3-methylbenzamide is sourced from PubChem (CID 114483896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).