N-(4-methylpentyl)-5-(propylamino)-1,3,4-thiadiazole-2-carboxamide

C12H22N4OS — CID 80616901

IUPACN-(4-methylpentyl)-5-(propylamino)-1,3,4-thiadiazole-2-carboxamide
SMILESCCCNc1nnc(C(=O)NCCCC(C)C)s1
InChIInChI=1S/C12H22N4OS/c1-4-7-14-12-16-15-11(18-12)10(17)13-8-5-6-9(2)3/h9H,4-8H2,1-3H3,(H,13,17)(H,14,16)
InChIKeyMUFSRDLNHNDLAX-UHFFFAOYSA-N
MW270.40 g/mol
LogP2.53
Rot. Bonds8

About N-(4-methylpentyl)-5-(propylamino)-1,3,4-thiadiazole-2-carboxamide

N-(4-methylpentyl)-5-(propylamino)-1,3,4-thiadiazole-2-carboxamide (PubChem CID 80616901) has the molecular formula C12H22N4OS and a molecular weight of 270.40 g/mol. Its IUPAC name is N-(4-methylpentyl)-5-(propylamino)-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound NameN-(4-methylpentyl)-5-(propylamino)-1,3,4-thiadiazole-2-carboxamide
PubChem CID80616901
Molecular FormulaC12H22N4OS
Molecular Weight270.40 g/mol
Exact Mass270.15
IUPAC NameN-(4-methylpentyl)-5-(propylamino)-1,3,4-thiadiazole-2-carboxamide
SMILESCCCNc1nnc(C(=O)NCCCC(C)C)s1
InChIInChI=1S/C12H22N4OS/c1-4-7-14-12-16-15-11(18-12)10(17)13-8-5-6-9(2)3/h9H,4-8H2,1-3H3,(H,13,17)(H,14,16)
InChIKeyMUFSRDLNHNDLAX-UHFFFAOYSA-N
XLogP2.53
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.40
LogP ≤ 52.53
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 N-(4-methylpentyl)-5-(propylamino)-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of N-(4-methylpentyl)-5-(propylamino)-1,3,4-thiadiazole-2-carboxamide (CID 80616901) is N-(4-methylpentyl)-5-(propylamino)-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for N-(4-methylpentyl)-5-(propylamino)-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for N-(4-methylpentyl)-5-(propylamino)-1,3,4-thiadiazole-2-carboxamide is CCCNc1nnc(C(=O)NCCCC(C)C)s1.
What is the InChIKey of N-(4-methylpentyl)-5-(propylamino)-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is MUFSRDLNHNDLAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N4OS/c1-4-7-14-12-16-15-11(18-12)10(17)13-8-5-6-9(2)3/h9H,4-8H2,1-3H3,(H,13,17)(H,14,16).
What are the key properties of N-(4-methylpentyl)-5-(propylamino)-1,3,4-thiadiazole-2-carboxamide?
N-(4-methylpentyl)-5-(propylamino)-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 270.40 g/mol, XLogP of 2.53, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methylpentyl)-5-(propylamino)-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 80616901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).