1-(5-pentyl-1,3,4-thiadiazol-2-yl)-3-[(3R)-thiolan-3-yl]urea

C12H20N4OS2 — CID 30852188

IUPAC1-(5-pentyl-1,3,4-thiadiazol-2-yl)-3-[(3R)-thiolan-3-yl]urea
SMILESCCCCCc1nnc(NC(=O)N[C@@H]2CCSC2)s1
InChIInChI=1S/C12H20N4OS2/c1-2-3-4-5-10-15-16-12(19-10)14-11(17)13-9-6-7-18-8-9/h9H,2-8H2,1H3,(H2,13,14,16,17)/t9-/m1/s1
InChIKeyVAPNYWHDIAMAAG-SECBINFHSA-N
MW300.45 g/mol
LogP2.90
Rot. Bonds6

About 1-(5-pentyl-1,3,4-thiadiazol-2-yl)-3-[(3R)-thiolan-3-yl]urea

1-(5-pentyl-1,3,4-thiadiazol-2-yl)-3-[(3R)-thiolan-3-yl]urea (PubChem CID 30852188) has the molecular formula C12H20N4OS2 and a molecular weight of 300.45 g/mol. Its IUPAC name is 1-(5-pentyl-1,3,4-thiadiazol-2-yl)-3-[(3R)-thiolan-3-yl]urea.

Molecular Properties

Compound Name1-(5-pentyl-1,3,4-thiadiazol-2-yl)-3-[(3R)-thiolan-3-yl]urea
PubChem CID30852188
Molecular FormulaC12H20N4OS2
Molecular Weight300.45 g/mol
Exact Mass300.11
IUPAC Name1-(5-pentyl-1,3,4-thiadiazol-2-yl)-3-[(3R)-thiolan-3-yl]urea
SMILESCCCCCc1nnc(NC(=O)N[C@@H]2CCSC2)s1
InChIInChI=1S/C12H20N4OS2/c1-2-3-4-5-10-15-16-12(19-10)14-11(17)13-9-6-7-18-8-9/h9H,2-8H2,1H3,(H2,13,14,16,17)/t9-/m1/s1
InChIKeyVAPNYWHDIAMAAG-SECBINFHSA-N
XLogP2.90
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.45
LogP ≤ 52.90
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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Related Compounds

N-(5-butyl-1,3,4-thiadiazol-2-yl)cyclohexanecarboxamide
CID 19181493
1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-(5-pentyl-1,3,4-thiadiazol-2-yl)urea
CID 111631424
N-(5-pentadecyl-1,3,4-thiadiazol-2-yl)acetamide
CID 5080643
N-(5-butyl-1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide
CID 119265189
1-[(3R)-1,1-dioxothiolan-3-yl]-3-(5-propyl-1,3,4-thiadiazol-2-yl)urea
CID 129367136
N-(5-pentyl-1,3,4-thiadiazol-2-yl)piperidine-2-carboxamide
CID 119265861
N-(5-pentyl-1,3,4-thiadiazol-2-yl)butanamide
CID 4629599
N-(5-pentyl-1,3,4-thiadiazol-2-yl)pentanamide
CID 2197904
N-(5-butyl-1,3,4-thiadiazol-2-yl)-2-cyclohexylacetamide
CID 52896832
1-(4-methylbenzoyl)-N-(5-pentyl-1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide
CID 134704833
pentyl N-(5-pentyl-1,3,4-thiadiazol-2-yl)carbamate
CID 2207802
4-(cyclopropylsulfamoyl)-N-(5-octyl-1,3,4-thiadiazol-2-yl)benzamide
CID 46551104

Frequently Asked Questions

What is the IUPAC name of 1-(5-pentyl-1,3,4-thiadiazol-2-yl)-3-[(3R)-thiolan-3-yl]urea?
The IUPAC name of 1-(5-pentyl-1,3,4-thiadiazol-2-yl)-3-[(3R)-thiolan-3-yl]urea (CID 30852188) is 1-(5-pentyl-1,3,4-thiadiazol-2-yl)-3-[(3R)-thiolan-3-yl]urea.
What is the SMILES notation for 1-(5-pentyl-1,3,4-thiadiazol-2-yl)-3-[(3R)-thiolan-3-yl]urea?
The canonical SMILES for 1-(5-pentyl-1,3,4-thiadiazol-2-yl)-3-[(3R)-thiolan-3-yl]urea is CCCCCc1nnc(NC(=O)N[C@@H]2CCSC2)s1.
What is the InChIKey of 1-(5-pentyl-1,3,4-thiadiazol-2-yl)-3-[(3R)-thiolan-3-yl]urea?
The InChIKey is VAPNYWHDIAMAAG-SECBINFHSA-N. The full InChI is InChI=1S/C12H20N4OS2/c1-2-3-4-5-10-15-16-12(19-10)14-11(17)13-9-6-7-18-8-9/h9H,2-8H2,1H3,(H2,13,14,16,17)/t9-/m1/s1.
What are the key properties of 1-(5-pentyl-1,3,4-thiadiazol-2-yl)-3-[(3R)-thiolan-3-yl]urea?
1-(5-pentyl-1,3,4-thiadiazol-2-yl)-3-[(3R)-thiolan-3-yl]urea has a molecular weight of 300.45 g/mol, XLogP of 2.90, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-pentyl-1,3,4-thiadiazol-2-yl)-3-[(3R)-thiolan-3-yl]urea is sourced from PubChem (CID 30852188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).