2-(3,10-dioxo-1,12-dithia-4,9-diazacyclohexadec-14-yl)-3-sulfanylpropanamide

C15H27N3O3S3 — CID 122667283

IUPAC2-(3,10-dioxo-1,12-dithia-4,9-diazacyclohexadec-14-yl)-3-sulfanylpropanamide
SMILESNC(=O)C(CS)C1CCSCC(=O)NCCCCNC(=O)CSC1
InChIInChI=1S/C15H27N3O3S3/c16-15(21)12(7-22)11-3-6-23-9-13(19)17-4-1-2-5-18-14(20)10-24-8-11/h11-12,22H,1-10H2,(H2,16,21)(H,17,19)(H,18,20)
InChIKeyMEQGRJQSYLCTLQ-UHFFFAOYSA-N
MW393.60 g/mol
LogP0.52
Rot. Bonds3

About 2-(3,10-dioxo-1,12-dithia-4,9-diazacyclohexadec-14-yl)-3-sulfanylpropanamide

2-(3,10-dioxo-1,12-dithia-4,9-diazacyclohexadec-14-yl)-3-sulfanylpropanamide (PubChem CID 122667283) has the molecular formula C15H27N3O3S3 and a molecular weight of 393.60 g/mol. Its IUPAC name is 2-(3,10-dioxo-1,12-dithia-4,9-diazacyclohexadec-14-yl)-3-sulfanylpropanamide.

Molecular Properties

Compound Name2-(3,10-dioxo-1,12-dithia-4,9-diazacyclohexadec-14-yl)-3-sulfanylpropanamide
PubChem CID122667283
Molecular FormulaC15H27N3O3S3
Molecular Weight393.60 g/mol
Exact Mass393.12
IUPAC Name2-(3,10-dioxo-1,12-dithia-4,9-diazacyclohexadec-14-yl)-3-sulfanylpropanamide
SMILESNC(=O)C(CS)C1CCSCC(=O)NCCCCNC(=O)CSC1
InChIInChI=1S/C15H27N3O3S3/c16-15(21)12(7-22)11-3-6-23-9-13(19)17-4-1-2-5-18-14(20)10-24-8-11/h11-12,22H,1-10H2,(H2,16,21)(H,17,19)(H,18,20)
InChIKeyMEQGRJQSYLCTLQ-UHFFFAOYSA-N
XLogP0.52
TPSA101.29 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.60
LogP ≤ 50.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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-(3,10-dioxo-1,12-dithia-4,9-diazacyclohexadec-14-yl)-3-sulfanylpropanamide?
The IUPAC name of 2-(3,10-dioxo-1,12-dithia-4,9-diazacyclohexadec-14-yl)-3-sulfanylpropanamide (CID 122667283) is 2-(3,10-dioxo-1,12-dithia-4,9-diazacyclohexadec-14-yl)-3-sulfanylpropanamide.
What is the SMILES notation for 2-(3,10-dioxo-1,12-dithia-4,9-diazacyclohexadec-14-yl)-3-sulfanylpropanamide?
The canonical SMILES for 2-(3,10-dioxo-1,12-dithia-4,9-diazacyclohexadec-14-yl)-3-sulfanylpropanamide is NC(=O)C(CS)C1CCSCC(=O)NCCCCNC(=O)CSC1.
What is the InChIKey of 2-(3,10-dioxo-1,12-dithia-4,9-diazacyclohexadec-14-yl)-3-sulfanylpropanamide?
The InChIKey is MEQGRJQSYLCTLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27N3O3S3/c16-15(21)12(7-22)11-3-6-23-9-13(19)17-4-1-2-5-18-14(20)10-24-8-11/h11-12,22H,1-10H2,(H2,16,21)(H,17,19)(H,18,20).
What are the key properties of 2-(3,10-dioxo-1,12-dithia-4,9-diazacyclohexadec-14-yl)-3-sulfanylpropanamide?
2-(3,10-dioxo-1,12-dithia-4,9-diazacyclohexadec-14-yl)-3-sulfanylpropanamide has a molecular weight of 393.60 g/mol, XLogP of 0.52, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,10-dioxo-1,12-dithia-4,9-diazacyclohexadec-14-yl)-3-sulfanylpropanamide is sourced from PubChem (CID 122667283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).