3-amino-5-(hexylamino)-4-methylsulfanyl-N-propylthiophene-2-carboxamide

C15H27N3OS2 — CID 103420142

IUPAC3-amino-5-(hexylamino)-4-methylsulfanyl-N-propylthiophene-2-carboxamide
SMILESCCCCCCNc1sc(C(=O)NCCC)c(N)c1SC
InChIInChI=1S/C15H27N3OS2/c1-4-6-7-8-10-18-15-13(20-3)11(16)12(21-15)14(19)17-9-5-2/h18H,4-10,16H2,1-3H3,(H,17,19)
InChIKeyMDNRJZPEIICVRU-UHFFFAOYSA-N
MW329.54 g/mol
LogP4.18
Rot. Bonds10

About 3-amino-5-(hexylamino)-4-methylsulfanyl-N-propylthiophene-2-carboxamide

3-amino-5-(hexylamino)-4-methylsulfanyl-N-propylthiophene-2-carboxamide (PubChem CID 103420142) has the molecular formula C15H27N3OS2 and a molecular weight of 329.54 g/mol. Its IUPAC name is 3-amino-5-(hexylamino)-4-methylsulfanyl-N-propylthiophene-2-carboxamide.

Molecular Properties

Compound Name3-amino-5-(hexylamino)-4-methylsulfanyl-N-propylthiophene-2-carboxamide
PubChem CID103420142
Molecular FormulaC15H27N3OS2
Molecular Weight329.54 g/mol
Exact Mass329.16
IUPAC Name3-amino-5-(hexylamino)-4-methylsulfanyl-N-propylthiophene-2-carboxamide
SMILESCCCCCCNc1sc(C(=O)NCCC)c(N)c1SC
InChIInChI=1S/C15H27N3OS2/c1-4-6-7-8-10-18-15-13(20-3)11(16)12(21-15)14(19)17-9-5-2/h18H,4-10,16H2,1-3H3,(H,17,19)
InChIKeyMDNRJZPEIICVRU-UHFFFAOYSA-N
XLogP4.18
TPSA67.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.54
LogP ≤ 54.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-amino-5-(2,2-difluoroethylamino)-4-methylsulfanyl-N-propylthiophene-2-carboxamide
CID 103505794
1-[3-amino-4-methylsulfanyl-5-(pentylamino)thiophen-2-yl]-2-methylpropan-1-one
CID 103425378
1-[3-amino-4-methylsulfanyl-5-(propylamino)thiophen-2-yl]propan-1-one
CID 103423070
3-amino-5-(3-methoxypropylamino)-N,N-dimethyl-4-methylsulfanylthiophene-2-carboxamide
CID 103426987
1-[3-amino-4-methylsulfanyl-5-(5,5,5-trifluoropentylamino)thiophen-2-yl]ethanone
CID 103506026
3-amino-5-(3,4-dimethylpyrrolidin-1-yl)-4-methylsulfanyl-N-propylthiophene-2-carboxamide
CID 103506771
3-amino-4-methylsulfonyl-N-propyl-5-(propylamino)thiophene-2-carboxamide
CID 103423168
3-amino-N-ethyl-4-methylsulfanyl-5-(2,2,2-trifluoroethylamino)thiophene-2-carboxamide
CID 103425798
3-amino-N-ethyl-5-(2-methylprop-2-enylamino)-4-methylsulfanylthiophene-2-carboxamide
CID 103507338
1-[3-amino-4-methylsulfanyl-5-(4,4,4-trifluorobutylamino)thiophen-2-yl]ethanone
CID 103505961
3-amino-5-(4-methylpiperazin-1-yl)-4-methylsulfanyl-N-propylthiophene-2-carboxamide
CID 103419384
1-[3-amino-5-(3-methoxypropylamino)-4-methylsulfanylthiophen-2-yl]-2-methylpropan-1-one
CID 103427005

Frequently Asked Questions

What is the IUPAC name of 3-amino-5-(hexylamino)-4-methylsulfanyl-N-propylthiophene-2-carboxamide?
The IUPAC name of 3-amino-5-(hexylamino)-4-methylsulfanyl-N-propylthiophene-2-carboxamide (CID 103420142) is 3-amino-5-(hexylamino)-4-methylsulfanyl-N-propylthiophene-2-carboxamide.
What is the SMILES notation for 3-amino-5-(hexylamino)-4-methylsulfanyl-N-propylthiophene-2-carboxamide?
The canonical SMILES for 3-amino-5-(hexylamino)-4-methylsulfanyl-N-propylthiophene-2-carboxamide is CCCCCCNc1sc(C(=O)NCCC)c(N)c1SC.
What is the InChIKey of 3-amino-5-(hexylamino)-4-methylsulfanyl-N-propylthiophene-2-carboxamide?
The InChIKey is MDNRJZPEIICVRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27N3OS2/c1-4-6-7-8-10-18-15-13(20-3)11(16)12(21-15)14(19)17-9-5-2/h18H,4-10,16H2,1-3H3,(H,17,19).
What are the key properties of 3-amino-5-(hexylamino)-4-methylsulfanyl-N-propylthiophene-2-carboxamide?
3-amino-5-(hexylamino)-4-methylsulfanyl-N-propylthiophene-2-carboxamide has a molecular weight of 329.54 g/mol, XLogP of 4.18, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-(hexylamino)-4-methylsulfanyl-N-propylthiophene-2-carboxamide is sourced from PubChem (CID 103420142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).