1-cyclopropyl-3-[5-(pyridin-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]urea

C12H13N5OS2 — CID 43990855

IUPAC1-cyclopropyl-3-[5-(pyridin-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]urea
SMILESO=C(Nc1nnc(SCc2ccccn2)s1)NC1CC1
InChIInChI=1S/C12H13N5OS2/c18-10(14-8-4-5-8)15-11-16-17-12(20-11)19-7-9-3-1-2-6-13-9/h1-3,6,8H,4-5,7H2,(H2,14,15,16,18)
InChIKeyFDRAHCCTJXDDAI-UHFFFAOYSA-N
MW307.40 g/mol
LogP2.51
Rot. Bonds5

About 1-cyclopropyl-3-[5-(pyridin-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]urea

1-cyclopropyl-3-[5-(pyridin-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]urea (PubChem CID 43990855) has the molecular formula C12H13N5OS2 and a molecular weight of 307.40 g/mol. Its IUPAC name is 1-cyclopropyl-3-[5-(pyridin-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]urea.

Molecular Properties

Compound Name1-cyclopropyl-3-[5-(pyridin-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]urea
PubChem CID43990855
Molecular FormulaC12H13N5OS2
Molecular Weight307.40 g/mol
Exact Mass307.06
IUPAC Name1-cyclopropyl-3-[5-(pyridin-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]urea
SMILESO=C(Nc1nnc(SCc2ccccn2)s1)NC1CC1
InChIInChI=1S/C12H13N5OS2/c18-10(14-8-4-5-8)15-11-16-17-12(20-11)19-7-9-3-1-2-6-13-9/h1-3,6,8H,4-5,7H2,(H2,14,15,16,18)
InChIKeyFDRAHCCTJXDDAI-UHFFFAOYSA-N
XLogP2.51
TPSA79.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.40
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

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Related Compounds

2-[[5-(pyridin-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]carbamoyl]benzoic acid
CID 14517181
1-[5-(pyridin-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]-3-[3-(trifluoromethyl)phenyl]urea
CID 70088684
4-ethyl-N-[5-(pyridin-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]thiadiazole-5-carboxamide
CID 171355430
2-[[5-(cyclohexylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide
CID 7385289
1-cyclohexyl-3-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)urea
CID 18578423
4-hydroxy-3-methoxy-N-[5-(pyridin-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]benzamide;hydrochloride
CID 14517173
4-hydroxy-2-oxo-N-[5-(pyridin-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]chromene-3-carboxamide
CID 54726649
2-methyl-5-(pyridin-2-ylmethylsulfanyl)-1,3,4-thiadiazole
CID 4069691
N-cyclohexyl-5-(2-pyridin-2-ylethylsulfanyl)-1,3,4-thiadiazol-2-amine
CID 17455895
N-[5-[2-(cyclopentylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-phenylacetamide
CID 7191169
N-(furan-2-ylmethyl)-5-(pyridin-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-amine
CID 26027980
N-(2,3-dimethylphenyl)-5-(pyridin-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-amine
CID 41479375

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-3-[5-(pyridin-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]urea?
The IUPAC name of 1-cyclopropyl-3-[5-(pyridin-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]urea (CID 43990855) is 1-cyclopropyl-3-[5-(pyridin-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]urea.
What is the SMILES notation for 1-cyclopropyl-3-[5-(pyridin-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]urea?
The canonical SMILES for 1-cyclopropyl-3-[5-(pyridin-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]urea is O=C(Nc1nnc(SCc2ccccn2)s1)NC1CC1.
What is the InChIKey of 1-cyclopropyl-3-[5-(pyridin-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]urea?
The InChIKey is FDRAHCCTJXDDAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N5OS2/c18-10(14-8-4-5-8)15-11-16-17-12(20-11)19-7-9-3-1-2-6-13-9/h1-3,6,8H,4-5,7H2,(H2,14,15,16,18).
What are the key properties of 1-cyclopropyl-3-[5-(pyridin-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]urea?
1-cyclopropyl-3-[5-(pyridin-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]urea has a molecular weight of 307.40 g/mol, XLogP of 2.51, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-3-[5-(pyridin-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]urea is sourced from PubChem (CID 43990855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).