2-[[4-(2,5-diaminophenyl)thiophen-3-yl]methylamino]-6-methylbenzenethiol;dihydrochloride

C18H21Cl2N3S2 — CID 23286909

IUPAC2-[[4-(2,5-diaminophenyl)thiophen-3-yl]methylamino]-6-methylbenzenethiol;dihydrochloride
SMILESCc1cccc(NCc2cscc2-c2cc(N)ccc2N)c1S.Cl.Cl
InChIInChI=1S/C18H19N3S2.2ClH/c1-11-3-2-4-17(18(11)22)21-8-12-9-23-10-15(12)14-7-13(19)5-6-16(14)20;;/h2-7,9-10,21-22H,8,19-20H2,1H3;2*1H
InChIKeyPZSAEZLZPPQFIR-UHFFFAOYSA-N
MW414.43 g/mol
LogP5.63
Rot. Bonds4

About 2-[[4-(2,5-diaminophenyl)thiophen-3-yl]methylamino]-6-methylbenzenethiol;dihydrochloride

2-[[4-(2,5-diaminophenyl)thiophen-3-yl]methylamino]-6-methylbenzenethiol;dihydrochloride (PubChem CID 23286909) has the molecular formula C18H21Cl2N3S2 and a molecular weight of 414.43 g/mol. Its IUPAC name is 2-[[4-(2,5-diaminophenyl)thiophen-3-yl]methylamino]-6-methylbenzenethiol;dihydrochloride.

Molecular Properties

Compound Name2-[[4-(2,5-diaminophenyl)thiophen-3-yl]methylamino]-6-methylbenzenethiol;dihydrochloride
PubChem CID23286909
Molecular FormulaC18H21Cl2N3S2
Molecular Weight414.43 g/mol
Exact Mass413.06
IUPAC Name2-[[4-(2,5-diaminophenyl)thiophen-3-yl]methylamino]-6-methylbenzenethiol;dihydrochloride
SMILESCc1cccc(NCc2cscc2-c2cc(N)ccc2N)c1S.Cl.Cl
InChIInChI=1S/C18H19N3S2.2ClH/c1-11-3-2-4-17(18(11)22)21-8-12-9-23-10-15(12)14-7-13(19)5-6-16(14)20;;/h2-7,9-10,21-22H,8,19-20H2,1H3;2*1H
InChIKeyPZSAEZLZPPQFIR-UHFFFAOYSA-N
XLogP5.63
TPSA64.07 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.43
LogP ≤ 55.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-[4-[[(3-fluorophenyl)methylamino]methyl]thiophen-3-yl]benzene-1,4-diamine
CID 23286918
3-N-[(4-methylthiophen-3-yl)methyl]benzene-1,3-diamine
CID 22245339
2-[(2-aminoanilino)methyl]benzene-1,4-diamine
CID 22662379
2-[4-[[(3,4-dimethoxyphenyl)methylamino]methyl]thiophen-3-yl]benzene-1,4-diamine
CID 23287177
2-[4-[[[4-(trifluoromethyl)phenyl]methylamino]methyl]thiophen-3-yl]benzene-1,4-diamine
CID 23286899
2-[2-amino-3-[(2,5-diaminophenyl)methylamino]phenyl]ethanol
CID 23440231
1-N-[(2,5-diaminophenyl)methyl]-4-methylbenzene-1,2-diamine
CID 23440273
N-[(2-aminophenyl)methyl]-2-chloro-3-methylaniline
CID 114251754
2-(2,5-diaminophenyl)benzene-1,4-diamine
CID 18371580
ethyl 2-amino-3-[(4-methylthiophen-3-yl)methylamino]benzoate
CID 115546612
2-N-[(2-methylphenyl)methyl]benzene-1,2-diamine
CID 60903784
N-[(3-chloro-2-fluorophenyl)methyl]-4-methylthiophen-3-amine
CID 115751730

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2,5-diaminophenyl)thiophen-3-yl]methylamino]-6-methylbenzenethiol;dihydrochloride?
The IUPAC name of 2-[[4-(2,5-diaminophenyl)thiophen-3-yl]methylamino]-6-methylbenzenethiol;dihydrochloride (CID 23286909) is 2-[[4-(2,5-diaminophenyl)thiophen-3-yl]methylamino]-6-methylbenzenethiol;dihydrochloride.
What is the SMILES notation for 2-[[4-(2,5-diaminophenyl)thiophen-3-yl]methylamino]-6-methylbenzenethiol;dihydrochloride?
The canonical SMILES for 2-[[4-(2,5-diaminophenyl)thiophen-3-yl]methylamino]-6-methylbenzenethiol;dihydrochloride is Cc1cccc(NCc2cscc2-c2cc(N)ccc2N)c1S.Cl.Cl.
What is the InChIKey of 2-[[4-(2,5-diaminophenyl)thiophen-3-yl]methylamino]-6-methylbenzenethiol;dihydrochloride?
The InChIKey is PZSAEZLZPPQFIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3S2.2ClH/c1-11-3-2-4-17(18(11)22)21-8-12-9-23-10-15(12)14-7-13(19)5-6-16(14)20;;/h2-7,9-10,21-22H,8,19-20H2,1H3;2*1H.
What are the key properties of 2-[[4-(2,5-diaminophenyl)thiophen-3-yl]methylamino]-6-methylbenzenethiol;dihydrochloride?
2-[[4-(2,5-diaminophenyl)thiophen-3-yl]methylamino]-6-methylbenzenethiol;dihydrochloride has a molecular weight of 414.43 g/mol, XLogP of 5.63, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2,5-diaminophenyl)thiophen-3-yl]methylamino]-6-methylbenzenethiol;dihydrochloride is sourced from PubChem (CID 23286909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).