N-(1-chlorobutan-2-yl)thiadiazole-4-carboxamide

C7H10ClN3OS — CID 114294773

IUPACN-(1-chlorobutan-2-yl)thiadiazole-4-carboxamide
SMILESCCC(CCl)NC(=O)c1csnn1
InChIInChI=1S/C7H10ClN3OS/c1-2-5(3-8)9-7(12)6-4-13-11-10-6/h4-5H,2-3H2,1H3,(H,9,12)
InChIKeyBAHNZVXXRSYNNY-UHFFFAOYSA-N
MW219.70 g/mol
LogP1.29
Rot. Bonds4

About N-(1-chlorobutan-2-yl)thiadiazole-4-carboxamide

N-(1-chlorobutan-2-yl)thiadiazole-4-carboxamide (PubChem CID 114294773) has the molecular formula C7H10ClN3OS and a molecular weight of 219.70 g/mol. Its IUPAC name is N-(1-chlorobutan-2-yl)thiadiazole-4-carboxamide.

Molecular Properties

Compound NameN-(1-chlorobutan-2-yl)thiadiazole-4-carboxamide
PubChem CID114294773
Molecular FormulaC7H10ClN3OS
Molecular Weight219.70 g/mol
Exact Mass219.02
IUPAC NameN-(1-chlorobutan-2-yl)thiadiazole-4-carboxamide
SMILESCCC(CCl)NC(=O)c1csnn1
InChIInChI=1S/C7H10ClN3OS/c1-2-5(3-8)9-7(12)6-4-13-11-10-6/h4-5H,2-3H2,1H3,(H,9,12)
InChIKeyBAHNZVXXRSYNNY-UHFFFAOYSA-N
XLogP1.29
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.70
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(1-chlorobutan-2-yl)thiadiazole-4-carboxamide?
The IUPAC name of N-(1-chlorobutan-2-yl)thiadiazole-4-carboxamide (CID 114294773) is N-(1-chlorobutan-2-yl)thiadiazole-4-carboxamide.
What is the SMILES notation for N-(1-chlorobutan-2-yl)thiadiazole-4-carboxamide?
The canonical SMILES for N-(1-chlorobutan-2-yl)thiadiazole-4-carboxamide is CCC(CCl)NC(=O)c1csnn1.
What is the InChIKey of N-(1-chlorobutan-2-yl)thiadiazole-4-carboxamide?
The InChIKey is BAHNZVXXRSYNNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10ClN3OS/c1-2-5(3-8)9-7(12)6-4-13-11-10-6/h4-5H,2-3H2,1H3,(H,9,12).
What are the key properties of N-(1-chlorobutan-2-yl)thiadiazole-4-carboxamide?
N-(1-chlorobutan-2-yl)thiadiazole-4-carboxamide has a molecular weight of 219.70 g/mol, XLogP of 1.29, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-chlorobutan-2-yl)thiadiazole-4-carboxamide is sourced from PubChem (CID 114294773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).