4-(1,4-diaminocyclohexa-2,4-dien-1-yl)sulfanylcyclohexa-1,5-diene-1,4-diamine

C12H18N4S — CID 152732929

IUPAC4-(1,4-diaminocyclohexa-2,4-dien-1-yl)sulfanylcyclohexa-1,5-diene-1,4-diamine
SMILESNC1=CCC(N)(SC2(N)C=CC(N)=CC2)C=C1
InChIInChI=1S/C12H18N4S/c13-9-1-5-11(15,6-2-9)17-12(16)7-3-10(14)4-8-12/h1-5,7H,6,8,13-16H2
InChIKeyZXZRPYCKCGXPHZ-UHFFFAOYSA-N
MW250.37 g/mol
LogP0.63
Rot. Bonds2

About 4-(1,4-diaminocyclohexa-2,4-dien-1-yl)sulfanylcyclohexa-1,5-diene-1,4-diamine

4-(1,4-diaminocyclohexa-2,4-dien-1-yl)sulfanylcyclohexa-1,5-diene-1,4-diamine (PubChem CID 152732929) has the molecular formula C12H18N4S and a molecular weight of 250.37 g/mol. Its IUPAC name is 4-(1,4-diaminocyclohexa-2,4-dien-1-yl)sulfanylcyclohexa-1,5-diene-1,4-diamine.

Molecular Properties

Compound Name4-(1,4-diaminocyclohexa-2,4-dien-1-yl)sulfanylcyclohexa-1,5-diene-1,4-diamine
PubChem CID152732929
Molecular FormulaC12H18N4S
Molecular Weight250.37 g/mol
Exact Mass250.13
IUPAC Name4-(1,4-diaminocyclohexa-2,4-dien-1-yl)sulfanylcyclohexa-1,5-diene-1,4-diamine
SMILESNC1=CCC(N)(SC2(N)C=CC(N)=CC2)C=C1
InChIInChI=1S/C12H18N4S/c13-9-1-5-11(15,6-2-9)17-12(16)7-3-10(14)4-8-12/h1-5,7H,6,8,13-16H2
InChIKeyZXZRPYCKCGXPHZ-UHFFFAOYSA-N
XLogP0.63
TPSA104.08 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.37
LogP ≤ 50.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(1,4-diaminocyclohexa-2,4-dien-1-yl)sulfanylcyclohexa-1,5-diene-1,4-diamine?
The IUPAC name of 4-(1,4-diaminocyclohexa-2,4-dien-1-yl)sulfanylcyclohexa-1,5-diene-1,4-diamine (CID 152732929) is 4-(1,4-diaminocyclohexa-2,4-dien-1-yl)sulfanylcyclohexa-1,5-diene-1,4-diamine.
What is the SMILES notation for 4-(1,4-diaminocyclohexa-2,4-dien-1-yl)sulfanylcyclohexa-1,5-diene-1,4-diamine?
The canonical SMILES for 4-(1,4-diaminocyclohexa-2,4-dien-1-yl)sulfanylcyclohexa-1,5-diene-1,4-diamine is NC1=CCC(N)(SC2(N)C=CC(N)=CC2)C=C1.
What is the InChIKey of 4-(1,4-diaminocyclohexa-2,4-dien-1-yl)sulfanylcyclohexa-1,5-diene-1,4-diamine?
The InChIKey is ZXZRPYCKCGXPHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4S/c13-9-1-5-11(15,6-2-9)17-12(16)7-3-10(14)4-8-12/h1-5,7H,6,8,13-16H2.
What are the key properties of 4-(1,4-diaminocyclohexa-2,4-dien-1-yl)sulfanylcyclohexa-1,5-diene-1,4-diamine?
4-(1,4-diaminocyclohexa-2,4-dien-1-yl)sulfanylcyclohexa-1,5-diene-1,4-diamine has a molecular weight of 250.37 g/mol, XLogP of 0.63, 2 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,4-diaminocyclohexa-2,4-dien-1-yl)sulfanylcyclohexa-1,5-diene-1,4-diamine is sourced from PubChem (CID 152732929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).