1-tert-butyl-3-[5-(thiophen-3-ylmethyl)-1,3,4-thiadiazol-2-yl]urea

C12H16N4OS2 — CID 84586947

IUPAC1-tert-butyl-3-[5-(thiophen-3-ylmethyl)-1,3,4-thiadiazol-2-yl]urea
SMILESCC(C)(C)NC(=O)Nc1nnc(Cc2ccsc2)s1
InChIInChI=1S/C12H16N4OS2/c1-12(2,3)14-10(17)13-11-16-15-9(19-11)6-8-4-5-18-7-8/h4-5,7H,6H2,1-3H3,(H2,13,14,16,17)
InChIKeyCBRPVOAVTBPFQZ-UHFFFAOYSA-N
MW296.42 g/mol
LogP3.11
Rot. Bonds3

About 1-tert-butyl-3-[5-(thiophen-3-ylmethyl)-1,3,4-thiadiazol-2-yl]urea

1-tert-butyl-3-[5-(thiophen-3-ylmethyl)-1,3,4-thiadiazol-2-yl]urea (PubChem CID 84586947) has the molecular formula C12H16N4OS2 and a molecular weight of 296.42 g/mol. Its IUPAC name is 1-tert-butyl-3-[5-(thiophen-3-ylmethyl)-1,3,4-thiadiazol-2-yl]urea.

Molecular Properties

Compound Name1-tert-butyl-3-[5-(thiophen-3-ylmethyl)-1,3,4-thiadiazol-2-yl]urea
PubChem CID84586947
Molecular FormulaC12H16N4OS2
Molecular Weight296.42 g/mol
Exact Mass296.08
IUPAC Name1-tert-butyl-3-[5-(thiophen-3-ylmethyl)-1,3,4-thiadiazol-2-yl]urea
SMILESCC(C)(C)NC(=O)Nc1nnc(Cc2ccsc2)s1
InChIInChI=1S/C12H16N4OS2/c1-12(2,3)14-10(17)13-11-16-15-9(19-11)6-8-4-5-18-7-8/h4-5,7H,6H2,1-3H3,(H2,13,14,16,17)
InChIKeyCBRPVOAVTBPFQZ-UHFFFAOYSA-N
XLogP3.11
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.42
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(5-propyl-1,3,4-thiadiazol-2-yl)-3-thiophen-3-ylpropanamide
CID 78801819
2-chloro-5-(thiophen-3-ylmethyl)-1,3,4-thiadiazole
CID 63386125
methyl N-[1-[(5-benzyl-1,3,4-thiadiazol-2-yl)amino]-2-methyl-1-oxopropan-2-yl]carbamate
CID 71933404
N-(5-benzyl-1,3,4-thiadiazol-2-yl)-2-phenylacetamide;ethane
CID 123768495
1-[5-[(2-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-(1-hydroxy-2-methylbutan-2-yl)urea
CID 111926390
N-(5-benzyl-1,3,4-thiadiazol-2-yl)propanamide
CID 794578
N-[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-methylbutanamide
CID 3151641
(2R)-2-(tert-butylcarbamoylamino)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)propanamide
CID 7328861
(2S)-2-amino-3,3-dimethyl-N-[5-[(4-methylphenyl)methyl]-1,3,4-thiadiazol-2-yl]butanamide
CID 119777368
2-[[5-(tert-butylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 7385339
2-methoxy-2-methyl-3-[[5-[(4-methylphenyl)methyl]-1,3,4-thiadiazol-2-yl]amino]-3-oxopropanoic acid
CID 138033239
1-(5-benzyl-1,3,4-thiadiazol-2-yl)-3-(4-methoxyphenyl)urea
CID 2852936

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-[5-(thiophen-3-ylmethyl)-1,3,4-thiadiazol-2-yl]urea?
The IUPAC name of 1-tert-butyl-3-[5-(thiophen-3-ylmethyl)-1,3,4-thiadiazol-2-yl]urea (CID 84586947) is 1-tert-butyl-3-[5-(thiophen-3-ylmethyl)-1,3,4-thiadiazol-2-yl]urea.
What is the SMILES notation for 1-tert-butyl-3-[5-(thiophen-3-ylmethyl)-1,3,4-thiadiazol-2-yl]urea?
The canonical SMILES for 1-tert-butyl-3-[5-(thiophen-3-ylmethyl)-1,3,4-thiadiazol-2-yl]urea is CC(C)(C)NC(=O)Nc1nnc(Cc2ccsc2)s1.
What is the InChIKey of 1-tert-butyl-3-[5-(thiophen-3-ylmethyl)-1,3,4-thiadiazol-2-yl]urea?
The InChIKey is CBRPVOAVTBPFQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4OS2/c1-12(2,3)14-10(17)13-11-16-15-9(19-11)6-8-4-5-18-7-8/h4-5,7H,6H2,1-3H3,(H2,13,14,16,17).
What are the key properties of 1-tert-butyl-3-[5-(thiophen-3-ylmethyl)-1,3,4-thiadiazol-2-yl]urea?
1-tert-butyl-3-[5-(thiophen-3-ylmethyl)-1,3,4-thiadiazol-2-yl]urea has a molecular weight of 296.42 g/mol, XLogP of 3.11, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-[5-(thiophen-3-ylmethyl)-1,3,4-thiadiazol-2-yl]urea is sourced from PubChem (CID 84586947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).