4-(1,3-thiazol-2-ylmethylamino)butyl carbamate

C9H15N3O2S — CID 174979444

IUPAC4-(1,3-thiazol-2-ylmethylamino)butyl carbamate
SMILESNC(=O)OCCCCNCc1nccs1
InChIInChI=1S/C9H15N3O2S/c10-9(13)14-5-2-1-3-11-7-8-12-4-6-15-8/h4,6,11H,1-3,5,7H2,(H2,10,13)
InChIKeyQCBHIHHARMHSJR-UHFFFAOYSA-N
MW229.30 g/mol
LogP1.11
Rot. Bonds7

About 4-(1,3-thiazol-2-ylmethylamino)butyl carbamate

4-(1,3-thiazol-2-ylmethylamino)butyl carbamate (PubChem CID 174979444) has the molecular formula C9H15N3O2S and a molecular weight of 229.30 g/mol. Its IUPAC name is 4-(1,3-thiazol-2-ylmethylamino)butyl carbamate.

Molecular Properties

Compound Name4-(1,3-thiazol-2-ylmethylamino)butyl carbamate
PubChem CID174979444
Molecular FormulaC9H15N3O2S
Molecular Weight229.30 g/mol
Exact Mass229.09
IUPAC Name4-(1,3-thiazol-2-ylmethylamino)butyl carbamate
SMILESNC(=O)OCCCCNCc1nccs1
InChIInChI=1S/C9H15N3O2S/c10-9(13)14-5-2-1-3-11-7-8-12-4-6-15-8/h4,6,11H,1-3,5,7H2,(H2,10,13)
InChIKeyQCBHIHHARMHSJR-UHFFFAOYSA-N
XLogP1.11
TPSA77.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.30
LogP ≤ 51.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(1,3-thiazol-2-ylmethylamino)butyl carbamate?
The IUPAC name of 4-(1,3-thiazol-2-ylmethylamino)butyl carbamate (CID 174979444) is 4-(1,3-thiazol-2-ylmethylamino)butyl carbamate.
What is the SMILES notation for 4-(1,3-thiazol-2-ylmethylamino)butyl carbamate?
The canonical SMILES for 4-(1,3-thiazol-2-ylmethylamino)butyl carbamate is NC(=O)OCCCCNCc1nccs1.
What is the InChIKey of 4-(1,3-thiazol-2-ylmethylamino)butyl carbamate?
The InChIKey is QCBHIHHARMHSJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3O2S/c10-9(13)14-5-2-1-3-11-7-8-12-4-6-15-8/h4,6,11H,1-3,5,7H2,(H2,10,13).
What are the key properties of 4-(1,3-thiazol-2-ylmethylamino)butyl carbamate?
4-(1,3-thiazol-2-ylmethylamino)butyl carbamate has a molecular weight of 229.30 g/mol, XLogP of 1.11, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-thiazol-2-ylmethylamino)butyl carbamate is sourced from PubChem (CID 174979444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).