4-amino-N-(4-amino-2-methyl-3-sulfanylcyclohexa-2,4-dien-1-yl)cyclohexane-1-carboxamide

C14H23N3OS — CID 89073764

IUPAC4-amino-N-(4-amino-2-methyl-3-sulfanylcyclohexa-2,4-dien-1-yl)cyclohexane-1-carboxamide
SMILESCC1=C(S)C(N)=CCC1NC(=O)C1CCC(N)CC1
InChIInChI=1S/C14H23N3OS/c1-8-12(7-6-11(16)13(8)19)17-14(18)9-2-4-10(15)5-3-9/h6,9-10,12,19H,2-5,7,15-16H2,1H3,(H,17,18)
InChIKeyJYWPPQMLDNKQDF-UHFFFAOYSA-N
MW281.43 g/mol
LogP1.44
Rot. Bonds2

About 4-amino-N-(4-amino-2-methyl-3-sulfanylcyclohexa-2,4-dien-1-yl)cyclohexane-1-carboxamide

4-amino-N-(4-amino-2-methyl-3-sulfanylcyclohexa-2,4-dien-1-yl)cyclohexane-1-carboxamide (PubChem CID 89073764) has the molecular formula C14H23N3OS and a molecular weight of 281.43 g/mol. Its IUPAC name is 4-amino-N-(4-amino-2-methyl-3-sulfanylcyclohexa-2,4-dien-1-yl)cyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-amino-N-(4-amino-2-methyl-3-sulfanylcyclohexa-2,4-dien-1-yl)cyclohexane-1-carboxamide
PubChem CID89073764
Molecular FormulaC14H23N3OS
Molecular Weight281.43 g/mol
Exact Mass281.16
IUPAC Name4-amino-N-(4-amino-2-methyl-3-sulfanylcyclohexa-2,4-dien-1-yl)cyclohexane-1-carboxamide
SMILESCC1=C(S)C(N)=CCC1NC(=O)C1CCC(N)CC1
InChIInChI=1S/C14H23N3OS/c1-8-12(7-6-11(16)13(8)19)17-14(18)9-2-4-10(15)5-3-9/h6,9-10,12,19H,2-5,7,15-16H2,1H3,(H,17,18)
InChIKeyJYWPPQMLDNKQDF-UHFFFAOYSA-N
XLogP1.44
TPSA81.14 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.43
LogP ≤ 51.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-amino-N-(4-amino-2-methyl-3-sulfanylcyclohexa-2,4-dien-1-yl)cyclohexane-1-carboxamide?
The IUPAC name of 4-amino-N-(4-amino-2-methyl-3-sulfanylcyclohexa-2,4-dien-1-yl)cyclohexane-1-carboxamide (CID 89073764) is 4-amino-N-(4-amino-2-methyl-3-sulfanylcyclohexa-2,4-dien-1-yl)cyclohexane-1-carboxamide.
What is the SMILES notation for 4-amino-N-(4-amino-2-methyl-3-sulfanylcyclohexa-2,4-dien-1-yl)cyclohexane-1-carboxamide?
The canonical SMILES for 4-amino-N-(4-amino-2-methyl-3-sulfanylcyclohexa-2,4-dien-1-yl)cyclohexane-1-carboxamide is CC1=C(S)C(N)=CCC1NC(=O)C1CCC(N)CC1.
What is the InChIKey of 4-amino-N-(4-amino-2-methyl-3-sulfanylcyclohexa-2,4-dien-1-yl)cyclohexane-1-carboxamide?
The InChIKey is JYWPPQMLDNKQDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3OS/c1-8-12(7-6-11(16)13(8)19)17-14(18)9-2-4-10(15)5-3-9/h6,9-10,12,19H,2-5,7,15-16H2,1H3,(H,17,18).
What are the key properties of 4-amino-N-(4-amino-2-methyl-3-sulfanylcyclohexa-2,4-dien-1-yl)cyclohexane-1-carboxamide?
4-amino-N-(4-amino-2-methyl-3-sulfanylcyclohexa-2,4-dien-1-yl)cyclohexane-1-carboxamide has a molecular weight of 281.43 g/mol, XLogP of 1.44, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-(4-amino-2-methyl-3-sulfanylcyclohexa-2,4-dien-1-yl)cyclohexane-1-carboxamide is sourced from PubChem (CID 89073764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).