(1Z)-1-(cyclohexa-2,4-dien-1-ylamino)buta-1,3-diene-1-thiol

C10H13NS — CID 135248189

IUPAC(1Z)-1-(cyclohexa-2,4-dien-1-ylamino)buta-1,3-diene-1-thiol
SMILESC=C/C=C(\S)NC1C=CC=CC1
InChIInChI=1S/C10H13NS/c1-2-6-10(12)11-9-7-4-3-5-8-9/h2-7,9,11-12H,1,8H2/b10-6-
InChIKeyAJNRFGSTIVVWDT-POHAHGRESA-N
MW179.29 g/mol
LogP2.42
Rot. Bonds3

About (1Z)-1-(cyclohexa-2,4-dien-1-ylamino)buta-1,3-diene-1-thiol

(1Z)-1-(cyclohexa-2,4-dien-1-ylamino)buta-1,3-diene-1-thiol (PubChem CID 135248189) has the molecular formula C10H13NS and a molecular weight of 179.29 g/mol. Its IUPAC name is (1Z)-1-(cyclohexa-2,4-dien-1-ylamino)buta-1,3-diene-1-thiol.

Molecular Properties

Compound Name(1Z)-1-(cyclohexa-2,4-dien-1-ylamino)buta-1,3-diene-1-thiol
PubChem CID135248189
Molecular FormulaC10H13NS
Molecular Weight179.29 g/mol
Exact Mass179.08
IUPAC Name(1Z)-1-(cyclohexa-2,4-dien-1-ylamino)buta-1,3-diene-1-thiol
SMILESC=C/C=C(\S)NC1C=CC=CC1
InChIInChI=1S/C10H13NS/c1-2-6-10(12)11-9-7-4-3-5-8-9/h2-7,9,11-12H,1,8H2/b10-6-
InChIKeyAJNRFGSTIVVWDT-POHAHGRESA-N
XLogP2.42
TPSA12.03 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.29
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1Z)-1-(cyclohexa-2,4-dien-1-ylamino)buta-1,3-diene-1-thiol?
The IUPAC name of (1Z)-1-(cyclohexa-2,4-dien-1-ylamino)buta-1,3-diene-1-thiol (CID 135248189) is (1Z)-1-(cyclohexa-2,4-dien-1-ylamino)buta-1,3-diene-1-thiol.
What is the SMILES notation for (1Z)-1-(cyclohexa-2,4-dien-1-ylamino)buta-1,3-diene-1-thiol?
The canonical SMILES for (1Z)-1-(cyclohexa-2,4-dien-1-ylamino)buta-1,3-diene-1-thiol is C=C/C=C(\S)NC1C=CC=CC1.
What is the InChIKey of (1Z)-1-(cyclohexa-2,4-dien-1-ylamino)buta-1,3-diene-1-thiol?
The InChIKey is AJNRFGSTIVVWDT-POHAHGRESA-N. The full InChI is InChI=1S/C10H13NS/c1-2-6-10(12)11-9-7-4-3-5-8-9/h2-7,9,11-12H,1,8H2/b10-6-.
What are the key properties of (1Z)-1-(cyclohexa-2,4-dien-1-ylamino)buta-1,3-diene-1-thiol?
(1Z)-1-(cyclohexa-2,4-dien-1-ylamino)buta-1,3-diene-1-thiol has a molecular weight of 179.29 g/mol, XLogP of 2.42, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z)-1-(cyclohexa-2,4-dien-1-ylamino)buta-1,3-diene-1-thiol is sourced from PubChem (CID 135248189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).