[5-[2-[2-[5-(carbamoylamino)-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]urea

C10H14N8O2S3 — CID 139565239

IUPAC[5-[2-[2-[5-(carbamoylamino)-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]urea
SMILESNC(=O)Nc1nnc(CCSCCc2nnc(NC(N)=O)s2)s1
InChIInChI=1S/C10H14N8O2S3/c11-7(19)13-9-17-15-5(22-9)1-3-21-4-2-6-16-18-10(23-6)14-8(12)20/h1-4H2,(H3,11,13,17,19)(H3,12,14,18,20)
InChIKeyCTBLRJKKUVEGFS-UHFFFAOYSA-N
MW374.48 g/mol
LogP0.89
Rot. Bonds8

About [5-[2-[2-[5-(carbamoylamino)-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]urea

[5-[2-[2-[5-(carbamoylamino)-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]urea (PubChem CID 139565239) has the molecular formula C10H14N8O2S3 and a molecular weight of 374.48 g/mol. Its IUPAC name is [5-[2-[2-[5-(carbamoylamino)-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]urea.

Molecular Properties

Compound Name[5-[2-[2-[5-(carbamoylamino)-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]urea
PubChem CID139565239
Molecular FormulaC10H14N8O2S3
Molecular Weight374.48 g/mol
Exact Mass374.04
IUPAC Name[5-[2-[2-[5-(carbamoylamino)-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]urea
SMILESNC(=O)Nc1nnc(CCSCCc2nnc(NC(N)=O)s2)s1
InChIInChI=1S/C10H14N8O2S3/c11-7(19)13-9-17-15-5(22-9)1-3-21-4-2-6-16-18-10(23-6)14-8(12)20/h1-4H2,(H3,11,13,17,19)(H3,12,14,18,20)
InChIKeyCTBLRJKKUVEGFS-UHFFFAOYSA-N
XLogP0.89
TPSA161.80 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.48
LogP ≤ 50.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-methyl-N-[5-[2-[2-[5-(2-methylbutanoylamino)-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]butanamide
CID 74982466
N-[5-[2-[2-[5-(pentanoylamino)-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]pentanamide
CID 3881316
3-amino-N-[5-[2-[2-[5-[(3-amino-2,4-dimethylpentanoyl)amino]-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]-2,4-dimethylpentanamide
CID 123868297
cyclohexyl N-[5-[2-[2-[5-(cyclohexyloxycarbonylamino)-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]carbamate
CID 90163136
2-(hydroxymethyl)-N-[5-[2-[2-[5-[[2-(hydroxymethyl)benzoyl]amino]-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 74982501
2-cyclopropyl-N-[5-[2-[2-[5-(3-cyclopropyl-2-oxopropyl)-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 147980743
2-methoxy-N-[5-[2-[2-[5-[(2-methoxybenzoyl)amino]-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 3112374
N-[5-[2-(5-acetamido-1,3,4-thiadiazol-2-yl)ethyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 2008219
[(1S)-2-[[5-[2-[2-[5-[[(2S)-2-acetyloxy-2-phenylacetyl]amino]-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]amino]-2-oxo-1-phenylethyl] acetate;sulfane
CID 74982438
N-[5-[2-[5-(propanoylamino)-1,3,4-thiadiazol-2-yl]ethyl]-1,3,4-thiadiazol-2-yl]propanamide
CID 2039486
3-acetamido-N-[5-[2-[2-[5-[(3-acetamido-2-phenylpropanoyl)amino]-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]-2-phenylpropanamide
CID 74982520
[(2S)-3-methyl-1-[[5-[2-[2-[5-(3-methylbutanoylamino)-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]amino]-1-oxobutan-2-yl]carbamic acid
CID 118374351

Frequently Asked Questions

What is the IUPAC name of [5-[2-[2-[5-(carbamoylamino)-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]urea?
The IUPAC name of [5-[2-[2-[5-(carbamoylamino)-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]urea (CID 139565239) is [5-[2-[2-[5-(carbamoylamino)-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]urea.
What is the SMILES notation for [5-[2-[2-[5-(carbamoylamino)-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]urea?
The canonical SMILES for [5-[2-[2-[5-(carbamoylamino)-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]urea is NC(=O)Nc1nnc(CCSCCc2nnc(NC(N)=O)s2)s1.
What is the InChIKey of [5-[2-[2-[5-(carbamoylamino)-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]urea?
The InChIKey is CTBLRJKKUVEGFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N8O2S3/c11-7(19)13-9-17-15-5(22-9)1-3-21-4-2-6-16-18-10(23-6)14-8(12)20/h1-4H2,(H3,11,13,17,19)(H3,12,14,18,20).
What are the key properties of [5-[2-[2-[5-(carbamoylamino)-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]urea?
[5-[2-[2-[5-(carbamoylamino)-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]urea has a molecular weight of 374.48 g/mol, XLogP of 0.89, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[2-[2-[5-(carbamoylamino)-1,3,4-thiadiazol-2-yl]ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]urea is sourced from PubChem (CID 139565239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).