2-amino-3-[4-(prop-1-en-2-ylamino)cyclohexa-1,5-dien-1-yl]pentane-1-thiol

C14H24N2S — CID 134316559

IUPAC2-amino-3-[4-(prop-1-en-2-ylamino)cyclohexa-1,5-dien-1-yl]pentane-1-thiol
SMILESC=C(C)NC1C=CC(C(CC)C(N)CS)=CC1
InChIInChI=1S/C14H24N2S/c1-4-13(14(15)9-17)11-5-7-12(8-6-11)16-10(2)3/h5-7,12-14,16-17H,2,4,8-9,15H2,1,3H3
InChIKeyJYEKMBPHJHPGQI-UHFFFAOYSA-N
MW252.43 g/mol
LogP2.65
Rot. Bonds6

About 2-amino-3-[4-(prop-1-en-2-ylamino)cyclohexa-1,5-dien-1-yl]pentane-1-thiol

2-amino-3-[4-(prop-1-en-2-ylamino)cyclohexa-1,5-dien-1-yl]pentane-1-thiol (PubChem CID 134316559) has the molecular formula C14H24N2S and a molecular weight of 252.43 g/mol. Its IUPAC name is 2-amino-3-[4-(prop-1-en-2-ylamino)cyclohexa-1,5-dien-1-yl]pentane-1-thiol.

Molecular Properties

Compound Name2-amino-3-[4-(prop-1-en-2-ylamino)cyclohexa-1,5-dien-1-yl]pentane-1-thiol
PubChem CID134316559
Molecular FormulaC14H24N2S
Molecular Weight252.43 g/mol
Exact Mass252.17
IUPAC Name2-amino-3-[4-(prop-1-en-2-ylamino)cyclohexa-1,5-dien-1-yl]pentane-1-thiol
SMILESC=C(C)NC1C=CC(C(CC)C(N)CS)=CC1
InChIInChI=1S/C14H24N2S/c1-4-13(14(15)9-17)11-5-7-12(8-6-11)16-10(2)3/h5-7,12-14,16-17H,2,4,8-9,15H2,1,3H3
InChIKeyJYEKMBPHJHPGQI-UHFFFAOYSA-N
XLogP2.65
TPSA38.05 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.43
LogP ≤ 52.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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 2-amino-3-[4-(prop-1-en-2-ylamino)cyclohexa-1,5-dien-1-yl]pentane-1-thiol?
The IUPAC name of 2-amino-3-[4-(prop-1-en-2-ylamino)cyclohexa-1,5-dien-1-yl]pentane-1-thiol (CID 134316559) is 2-amino-3-[4-(prop-1-en-2-ylamino)cyclohexa-1,5-dien-1-yl]pentane-1-thiol.
What is the SMILES notation for 2-amino-3-[4-(prop-1-en-2-ylamino)cyclohexa-1,5-dien-1-yl]pentane-1-thiol?
The canonical SMILES for 2-amino-3-[4-(prop-1-en-2-ylamino)cyclohexa-1,5-dien-1-yl]pentane-1-thiol is C=C(C)NC1C=CC(C(CC)C(N)CS)=CC1.
What is the InChIKey of 2-amino-3-[4-(prop-1-en-2-ylamino)cyclohexa-1,5-dien-1-yl]pentane-1-thiol?
The InChIKey is JYEKMBPHJHPGQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N2S/c1-4-13(14(15)9-17)11-5-7-12(8-6-11)16-10(2)3/h5-7,12-14,16-17H,2,4,8-9,15H2,1,3H3.
What are the key properties of 2-amino-3-[4-(prop-1-en-2-ylamino)cyclohexa-1,5-dien-1-yl]pentane-1-thiol?
2-amino-3-[4-(prop-1-en-2-ylamino)cyclohexa-1,5-dien-1-yl]pentane-1-thiol has a molecular weight of 252.43 g/mol, XLogP of 2.65, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[4-(prop-1-en-2-ylamino)cyclohexa-1,5-dien-1-yl]pentane-1-thiol is sourced from PubChem (CID 134316559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).