1-N,1-N',1-N"-triethyl-4-(1,3-thiazol-2-yl)butane-1,1,1-triamine

C13H26N4S — CID 54180555

IUPAC1-N,1-N',1-N"-triethyl-4-(1,3-thiazol-2-yl)butane-1,1,1-triamine
SMILESCCNC(CCCc1nccs1)(NCC)NCC
InChIInChI=1S/C13H26N4S/c1-4-15-13(16-5-2,17-6-3)9-7-8-12-14-10-11-18-12/h10-11,15-17H,4-9H2,1-3H3
InChIKeyPBMCQJHKKHGRPR-UHFFFAOYSA-N
MW270.45 g/mol
LogP1.95
Rot. Bonds10

About 1-N,1-N',1-N"-triethyl-4-(1,3-thiazol-2-yl)butane-1,1,1-triamine

1-N,1-N',1-N"-triethyl-4-(1,3-thiazol-2-yl)butane-1,1,1-triamine (PubChem CID 54180555) has the molecular formula C13H26N4S and a molecular weight of 270.45 g/mol. Its IUPAC name is 1-N,1-N',1-N"-triethyl-4-(1,3-thiazol-2-yl)butane-1,1,1-triamine.

Molecular Properties

Compound Name1-N,1-N',1-N"-triethyl-4-(1,3-thiazol-2-yl)butane-1,1,1-triamine
PubChem CID54180555
Molecular FormulaC13H26N4S
Molecular Weight270.45 g/mol
Exact Mass270.19
IUPAC Name1-N,1-N',1-N"-triethyl-4-(1,3-thiazol-2-yl)butane-1,1,1-triamine
SMILESCCNC(CCCc1nccs1)(NCC)NCC
InChIInChI=1S/C13H26N4S/c1-4-15-13(16-5-2,17-6-3)9-7-8-12-14-10-11-18-12/h10-11,15-17H,4-9H2,1-3H3
InChIKeyPBMCQJHKKHGRPR-UHFFFAOYSA-N
XLogP1.95
TPSA48.98 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.45
LogP ≤ 51.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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2-Methyl-1-[3-(1,3-thiazol-2-yl)propyl]guanidine;hydroiodide
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CID 50988426
Methyl[2-(1,3-thiazol-2-yl)propyl]amine
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Frequently Asked Questions

What is the IUPAC name of 1-N,1-N',1-N"-triethyl-4-(1,3-thiazol-2-yl)butane-1,1,1-triamine?
The IUPAC name of 1-N,1-N',1-N"-triethyl-4-(1,3-thiazol-2-yl)butane-1,1,1-triamine (CID 54180555) is 1-N,1-N',1-N"-triethyl-4-(1,3-thiazol-2-yl)butane-1,1,1-triamine.
What is the SMILES notation for 1-N,1-N',1-N"-triethyl-4-(1,3-thiazol-2-yl)butane-1,1,1-triamine?
The canonical SMILES for 1-N,1-N',1-N"-triethyl-4-(1,3-thiazol-2-yl)butane-1,1,1-triamine is CCNC(CCCc1nccs1)(NCC)NCC.
What is the InChIKey of 1-N,1-N',1-N"-triethyl-4-(1,3-thiazol-2-yl)butane-1,1,1-triamine?
The InChIKey is PBMCQJHKKHGRPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N4S/c1-4-15-13(16-5-2,17-6-3)9-7-8-12-14-10-11-18-12/h10-11,15-17H,4-9H2,1-3H3.
What are the key properties of 1-N,1-N',1-N"-triethyl-4-(1,3-thiazol-2-yl)butane-1,1,1-triamine?
1-N,1-N',1-N"-triethyl-4-(1,3-thiazol-2-yl)butane-1,1,1-triamine has a molecular weight of 270.45 g/mol, XLogP of 1.95, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,1-N',1-N"-triethyl-4-(1,3-thiazol-2-yl)butane-1,1,1-triamine is sourced from PubChem (CID 54180555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).