N-[[1-(chloromethyl)cyclopropyl]methyl]-4-ethylthiadiazole-5-carboxamide

C10H14ClN3OS — CID 115456007

IUPACN-[[1-(chloromethyl)cyclopropyl]methyl]-4-ethylthiadiazole-5-carboxamide
SMILESCCc1nnsc1C(=O)NCC1(CCl)CC1
InChIInChI=1S/C10H14ClN3OS/c1-2-7-8(16-14-13-7)9(15)12-6-10(5-11)3-4-10/h2-6H2,1H3,(H,12,15)
InChIKeyMOWBHOSEWNOTLE-UHFFFAOYSA-N
MW259.76 g/mol
LogP1.85
Rot. Bonds5

About N-[[1-(chloromethyl)cyclopropyl]methyl]-4-ethylthiadiazole-5-carboxamide

N-[[1-(chloromethyl)cyclopropyl]methyl]-4-ethylthiadiazole-5-carboxamide (PubChem CID 115456007) has the molecular formula C10H14ClN3OS and a molecular weight of 259.76 g/mol. Its IUPAC name is N-[[1-(chloromethyl)cyclopropyl]methyl]-4-ethylthiadiazole-5-carboxamide.

Molecular Properties

Compound NameN-[[1-(chloromethyl)cyclopropyl]methyl]-4-ethylthiadiazole-5-carboxamide
PubChem CID115456007
Molecular FormulaC10H14ClN3OS
Molecular Weight259.76 g/mol
Exact Mass259.05
IUPAC NameN-[[1-(chloromethyl)cyclopropyl]methyl]-4-ethylthiadiazole-5-carboxamide
SMILESCCc1nnsc1C(=O)NCC1(CCl)CC1
InChIInChI=1S/C10H14ClN3OS/c1-2-7-8(16-14-13-7)9(15)12-6-10(5-11)3-4-10/h2-6H2,1H3,(H,12,15)
InChIKeyMOWBHOSEWNOTLE-UHFFFAOYSA-N
XLogP1.85
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.76
LogP ≤ 51.85
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-(chloromethyl)cyclopropyl]methyl]-4-ethylthiadiazole-5-carboxamide?
The IUPAC name of N-[[1-(chloromethyl)cyclopropyl]methyl]-4-ethylthiadiazole-5-carboxamide (CID 115456007) is N-[[1-(chloromethyl)cyclopropyl]methyl]-4-ethylthiadiazole-5-carboxamide.
What is the SMILES notation for N-[[1-(chloromethyl)cyclopropyl]methyl]-4-ethylthiadiazole-5-carboxamide?
The canonical SMILES for N-[[1-(chloromethyl)cyclopropyl]methyl]-4-ethylthiadiazole-5-carboxamide is CCc1nnsc1C(=O)NCC1(CCl)CC1.
What is the InChIKey of N-[[1-(chloromethyl)cyclopropyl]methyl]-4-ethylthiadiazole-5-carboxamide?
The InChIKey is MOWBHOSEWNOTLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14ClN3OS/c1-2-7-8(16-14-13-7)9(15)12-6-10(5-11)3-4-10/h2-6H2,1H3,(H,12,15).
What are the key properties of N-[[1-(chloromethyl)cyclopropyl]methyl]-4-ethylthiadiazole-5-carboxamide?
N-[[1-(chloromethyl)cyclopropyl]methyl]-4-ethylthiadiazole-5-carboxamide has a molecular weight of 259.76 g/mol, XLogP of 1.85, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(chloromethyl)cyclopropyl]methyl]-4-ethylthiadiazole-5-carboxamide is sourced from PubChem (CID 115456007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).