[4-(diaminomethylsulfanylmethyl)thiophen-3-yl]methyl carbamimidothioate

C8H14N4S3 — CID 155019877

IUPAC[4-(diaminomethylsulfanylmethyl)thiophen-3-yl]methyl carbamimidothioate
SMILES[H]/N=C(\N)SCc1cscc1CSC(N)N
InChIInChI=1S/C8H14N4S3/c9-7(10)14-3-5-1-13-2-6(5)4-15-8(11)12/h1-2,7H,3-4,9-10H2,(H3,11,12)
InChIKeyJEWWOPGNHZHBGB-UHFFFAOYSA-N
MW262.43 g/mol
LogP1.31
Rot. Bonds5

About [4-(diaminomethylsulfanylmethyl)thiophen-3-yl]methyl carbamimidothioate

[4-(diaminomethylsulfanylmethyl)thiophen-3-yl]methyl carbamimidothioate (PubChem CID 155019877) has the molecular formula C8H14N4S3 and a molecular weight of 262.43 g/mol. Its IUPAC name is [4-(diaminomethylsulfanylmethyl)thiophen-3-yl]methyl carbamimidothioate.

Molecular Properties

Compound Name[4-(diaminomethylsulfanylmethyl)thiophen-3-yl]methyl carbamimidothioate
PubChem CID155019877
Molecular FormulaC8H14N4S3
Molecular Weight262.43 g/mol
Exact Mass262.04
IUPAC Name[4-(diaminomethylsulfanylmethyl)thiophen-3-yl]methyl carbamimidothioate
SMILES[H]/N=C(\N)SCc1cscc1CSC(N)N
InChIInChI=1S/C8H14N4S3/c9-7(10)14-3-5-1-13-2-6(5)4-15-8(11)12/h1-2,7H,3-4,9-10H2,(H3,11,12)
InChIKeyJEWWOPGNHZHBGB-UHFFFAOYSA-N
XLogP1.31
TPSA101.91 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.43
LogP ≤ 51.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

[2-[2-(carbamimidoylsulfanylmethyl)phenyl]sulfanylphenyl]methyl carbamimidothioate;dihydrobromide
CID 69046479
[2-(carbamimidoylsulfanylmethyl)-4,5-dichlorophenyl]methyl carbamimidothioate
CID 142560644
4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl carbamimidothioate
CID 6624065
(2,4,5-trifluorophenyl)methyl carbamimidothioate;hydrobromide
CID 75360621
(2-bromophenyl)methyl carbamimidothioate
CID 8830113
[2-[4-amino-2-(carbamimidoylsulfanylmethyl)phenyl]sulfanylphenyl]methyl carbamimidothioate
CID 25069583
(2-ethyl-1,3-thiazol-4-yl)methyl carbamimidothioate
CID 65211790
[8-(carbamimidoylsulfanylmethyl)biphenylen-1-yl]methyl carbamimidothioate;ethane
CID 90691481
[2-[2-(carbamimidoylsulfanylmethyl)benzoyl]phenyl]methyl carbamimidothioate
CID 25071198
(2,4-difluorophenyl)methyl carbamimidothioate;hydrobromide
CID 75360623
(2,4-dichlorophenyl)methyl carbamimidothioate;hydrochloride
CID 12526767
benzyl carbamimidothioate;hydron;iodide
CID 174804173

Frequently Asked Questions

What is the IUPAC name of [4-(diaminomethylsulfanylmethyl)thiophen-3-yl]methyl carbamimidothioate?
The IUPAC name of [4-(diaminomethylsulfanylmethyl)thiophen-3-yl]methyl carbamimidothioate (CID 155019877) is [4-(diaminomethylsulfanylmethyl)thiophen-3-yl]methyl carbamimidothioate.
What is the SMILES notation for [4-(diaminomethylsulfanylmethyl)thiophen-3-yl]methyl carbamimidothioate?
The canonical SMILES for [4-(diaminomethylsulfanylmethyl)thiophen-3-yl]methyl carbamimidothioate is [H]/N=C(\N)SCc1cscc1CSC(N)N.
What is the InChIKey of [4-(diaminomethylsulfanylmethyl)thiophen-3-yl]methyl carbamimidothioate?
The InChIKey is JEWWOPGNHZHBGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N4S3/c9-7(10)14-3-5-1-13-2-6(5)4-15-8(11)12/h1-2,7H,3-4,9-10H2,(H3,11,12).
What are the key properties of [4-(diaminomethylsulfanylmethyl)thiophen-3-yl]methyl carbamimidothioate?
[4-(diaminomethylsulfanylmethyl)thiophen-3-yl]methyl carbamimidothioate has a molecular weight of 262.43 g/mol, XLogP of 1.31, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(diaminomethylsulfanylmethyl)thiophen-3-yl]methyl carbamimidothioate is sourced from PubChem (CID 155019877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).