1-(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)-1,3,3-trimethylurea

C10H18N4OS2 — CID 54497622

IUPAC1-(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)-1,3,3-trimethylurea
SMILESCCCCSc1nnc(N(C)C(=O)N(C)C)s1
InChIInChI=1S/C10H18N4OS2/c1-5-6-7-16-9-12-11-8(17-9)14(4)10(15)13(2)3/h5-7H2,1-4H3
InChIKeyYAFRZTCVUQQSEH-UHFFFAOYSA-N
MW274.41 g/mol
LogP2.55
Rot. Bonds5

About 1-(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)-1,3,3-trimethylurea

1-(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)-1,3,3-trimethylurea (PubChem CID 54497622) has the molecular formula C10H18N4OS2 and a molecular weight of 274.41 g/mol. Its IUPAC name is 1-(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)-1,3,3-trimethylurea.

Molecular Properties

Compound Name1-(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)-1,3,3-trimethylurea
PubChem CID54497622
Molecular FormulaC10H18N4OS2
Molecular Weight274.41 g/mol
Exact Mass274.09
IUPAC Name1-(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)-1,3,3-trimethylurea
SMILESCCCCSc1nnc(N(C)C(=O)N(C)C)s1
InChIInChI=1S/C10H18N4OS2/c1-5-6-7-16-9-12-11-8(17-9)14(4)10(15)13(2)3/h5-7H2,1-4H3
InChIKeyYAFRZTCVUQQSEH-UHFFFAOYSA-N
XLogP2.55
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.41
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-2,2-dimethylhexanoic acid
CID 106714499
5-[2-(hexylamino)ethylsulfanyl]-N,N-dimethyl-1,3,4-thiadiazol-2-amine
CID 55241636
5-butylsulfanyl-N-methyl-1,3,4-thiadiazol-2-amine
CID 14601483
(5-dodecylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethanol
CID 4689343
methyl 3-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoate
CID 63737450
1,1-dimethyl-3-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)urea
CID 91995911
5-(5-chloropentylsulfanyl)-N,N-dimethyl-1,3,4-thiadiazol-2-amine
CID 63738508
6-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-2-(ethylamino)-2-methylhexanamide
CID 63738554
6-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-2-methyl-2-(methylamino)hexanoic acid
CID 63739261
N-(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)-3,3-dimethylbutanamide
CID 19228550
ethyl 5-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-2-methyl-2-(methylamino)pentanoate
CID 63739260
3-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanehydrazide
CID 63737003

Frequently Asked Questions

What is the IUPAC name of 1-(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)-1,3,3-trimethylurea?
The IUPAC name of 1-(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)-1,3,3-trimethylurea (CID 54497622) is 1-(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)-1,3,3-trimethylurea.
What is the SMILES notation for 1-(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)-1,3,3-trimethylurea?
The canonical SMILES for 1-(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)-1,3,3-trimethylurea is CCCCSc1nnc(N(C)C(=O)N(C)C)s1.
What is the InChIKey of 1-(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)-1,3,3-trimethylurea?
The InChIKey is YAFRZTCVUQQSEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N4OS2/c1-5-6-7-16-9-12-11-8(17-9)14(4)10(15)13(2)3/h5-7H2,1-4H3.
What are the key properties of 1-(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)-1,3,3-trimethylurea?
1-(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)-1,3,3-trimethylurea has a molecular weight of 274.41 g/mol, XLogP of 2.55, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)-1,3,3-trimethylurea is sourced from PubChem (CID 54497622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).