(E)-3-amino-2-[N'-[4-(pyridin-4-ylamino)sulfanylphenyl]carbamimidoyl]prop-2-enamide

C15H16N6OS — CID 130284951

IUPAC(E)-3-amino-2-[N'-[4-(pyridin-4-ylamino)sulfanylphenyl]carbamimidoyl]prop-2-enamide
SMILESN/C=C(C(N)=O)\C(N)=N\c1ccc(SNc2ccncc2)cc1
InChIInChI=1S/C15H16N6OS/c16-9-13(15(18)22)14(17)20-10-1-3-12(4-2-10)23-21-11-5-7-19-8-6-11/h1-9H,16H2,(H2,17,20)(H2,18,22)(H,19,21)/b13-9+
InChIKeyUSOXVRJEBKQFGS-UKTHLTGXSA-N
MW328.40 g/mol
LogP1.52
Rot. Bonds6

About (E)-3-amino-2-[N'-[4-(pyridin-4-ylamino)sulfanylphenyl]carbamimidoyl]prop-2-enamide

(E)-3-amino-2-[N'-[4-(pyridin-4-ylamino)sulfanylphenyl]carbamimidoyl]prop-2-enamide (PubChem CID 130284951) has the molecular formula C15H16N6OS and a molecular weight of 328.40 g/mol. Its IUPAC name is (E)-3-amino-2-[N'-[4-(pyridin-4-ylamino)sulfanylphenyl]carbamimidoyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-amino-2-[N'-[4-(pyridin-4-ylamino)sulfanylphenyl]carbamimidoyl]prop-2-enamide
PubChem CID130284951
Molecular FormulaC15H16N6OS
Molecular Weight328.40 g/mol
Exact Mass328.11
IUPAC Name(E)-3-amino-2-[N'-[4-(pyridin-4-ylamino)sulfanylphenyl]carbamimidoyl]prop-2-enamide
SMILESN/C=C(C(N)=O)\C(N)=N\c1ccc(SNc2ccncc2)cc1
InChIInChI=1S/C15H16N6OS/c16-9-13(15(18)22)14(17)20-10-1-3-12(4-2-10)23-21-11-5-7-19-8-6-11/h1-9H,16H2,(H2,17,20)(H2,18,22)(H,19,21)/b13-9+
InChIKeyUSOXVRJEBKQFGS-UKTHLTGXSA-N
XLogP1.52
TPSA132.41 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.40
LogP ≤ 51.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-N-(4-aminophenyl)sulfanyl-1-N-pyridin-4-ylbenzene-1,4-diamine
CID 157043975
N-pyridin-4-ylsulfanylaniline
CID 154074799
1-amino-3-pyridin-4-ylurea
CID 15289585
(E)-2-[N'-(4-fluorophenyl)carbamimidoyl]-3-[[1-methyl-4-(pyridin-3-ylamino)cyclohexyl]amino]prop-2-enamide
CID 137307737
1-(N'-tert-butylcarbamimidoyl)-3-pyridin-4-ylurea
CID 70456473
(E)-3-amino-3-(pyridin-4-ylamino)prop-2-enenitrile
CID 163879883
(E)-4-oxo-4-[4-[1-oxo-1-(pyridin-4-ylamino)propan-2-yl]sulfanylanilino]but-2-enoic acid
CID 22785024
1-(diaminomethylidene)-2-[4-(2-pyridin-4-ylethenyl)phenyl]guanidine
CID 168603584
(Z)-2-(pyridin-4-ylamino)but-2-enedioic acid
CID 70107355
(Z)-3-amino-N'-(4-chlorophenyl)-2-methylprop-2-enimidamide
CID 89361248
methyl N'-(4-methylsulfanylphenyl)carbamimidothioate
CID 130017977
2-(aminomethylidene)-3-(4-bromophenyl)iminobutanoic acid
CID 142010221

Frequently Asked Questions

What is the IUPAC name of (E)-3-amino-2-[N'-[4-(pyridin-4-ylamino)sulfanylphenyl]carbamimidoyl]prop-2-enamide?
The IUPAC name of (E)-3-amino-2-[N'-[4-(pyridin-4-ylamino)sulfanylphenyl]carbamimidoyl]prop-2-enamide (CID 130284951) is (E)-3-amino-2-[N'-[4-(pyridin-4-ylamino)sulfanylphenyl]carbamimidoyl]prop-2-enamide.
What is the SMILES notation for (E)-3-amino-2-[N'-[4-(pyridin-4-ylamino)sulfanylphenyl]carbamimidoyl]prop-2-enamide?
The canonical SMILES for (E)-3-amino-2-[N'-[4-(pyridin-4-ylamino)sulfanylphenyl]carbamimidoyl]prop-2-enamide is N/C=C(C(N)=O)\C(N)=N\c1ccc(SNc2ccncc2)cc1.
What is the InChIKey of (E)-3-amino-2-[N'-[4-(pyridin-4-ylamino)sulfanylphenyl]carbamimidoyl]prop-2-enamide?
The InChIKey is USOXVRJEBKQFGS-UKTHLTGXSA-N. The full InChI is InChI=1S/C15H16N6OS/c16-9-13(15(18)22)14(17)20-10-1-3-12(4-2-10)23-21-11-5-7-19-8-6-11/h1-9H,16H2,(H2,17,20)(H2,18,22)(H,19,21)/b13-9+.
What are the key properties of (E)-3-amino-2-[N'-[4-(pyridin-4-ylamino)sulfanylphenyl]carbamimidoyl]prop-2-enamide?
(E)-3-amino-2-[N'-[4-(pyridin-4-ylamino)sulfanylphenyl]carbamimidoyl]prop-2-enamide has a molecular weight of 328.40 g/mol, XLogP of 1.52, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-amino-2-[N'-[4-(pyridin-4-ylamino)sulfanylphenyl]carbamimidoyl]prop-2-enamide is sourced from PubChem (CID 130284951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).