1-[[(4-methylphenyl)sulfonylamino]methyl]-3-(5-propyl-1,3,4-thiadiazol-2-yl)urea

C14H19N5O3S2 — CID 19133972

IUPAC1-[[(4-methylphenyl)sulfonylamino]methyl]-3-(5-propyl-1,3,4-thiadiazol-2-yl)urea
SMILESCCCc1nnc(NC(=O)NCNS(=O)(=O)c2ccc(C)cc2)s1
InChIInChI=1S/C14H19N5O3S2/c1-3-4-12-18-19-14(23-12)17-13(20)15-9-16-24(21,22)11-7-5-10(2)6-8-11/h5-8,16H,3-4,9H2,1-2H3,(H2,15,17,19,20)
InChIKeyCLZCMGFCIAPCIT-UHFFFAOYSA-N
MW369.47 g/mol
LogP1.86
Rot. Bonds7

About 1-[[(4-methylphenyl)sulfonylamino]methyl]-3-(5-propyl-1,3,4-thiadiazol-2-yl)urea

1-[[(4-methylphenyl)sulfonylamino]methyl]-3-(5-propyl-1,3,4-thiadiazol-2-yl)urea (PubChem CID 19133972) has the molecular formula C14H19N5O3S2 and a molecular weight of 369.47 g/mol. Its IUPAC name is 1-[[(4-methylphenyl)sulfonylamino]methyl]-3-(5-propyl-1,3,4-thiadiazol-2-yl)urea.

Molecular Properties

Compound Name1-[[(4-methylphenyl)sulfonylamino]methyl]-3-(5-propyl-1,3,4-thiadiazol-2-yl)urea
PubChem CID19133972
Molecular FormulaC14H19N5O3S2
Molecular Weight369.47 g/mol
Exact Mass369.09
IUPAC Name1-[[(4-methylphenyl)sulfonylamino]methyl]-3-(5-propyl-1,3,4-thiadiazol-2-yl)urea
SMILESCCCc1nnc(NC(=O)NCNS(=O)(=O)c2ccc(C)cc2)s1
InChIInChI=1S/C14H19N5O3S2/c1-3-4-12-18-19-14(23-12)17-13(20)15-9-16-24(21,22)11-7-5-10(2)6-8-11/h5-8,16H,3-4,9H2,1-2H3,(H2,15,17,19,20)
InChIKeyCLZCMGFCIAPCIT-UHFFFAOYSA-N
XLogP1.86
TPSA113.08 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.47
LogP ≤ 51.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

N-[5-[2-[(4-methylphenyl)sulfonylamino]ethyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 17193287
N-(5-propyl-1,3,4-thiadiazol-2-yl)-4-(prop-2-ynylsulfamoyl)benzamide
CID 55540564
1-[[(4-methylphenyl)sulfonylamino]methyl]-3-(4-phenyl-1,3-thiazol-2-yl)urea
CID 19133974
2-(4-bromophenyl)-N-[5-[2-[(4-methylphenyl)sulfonylamino]ethyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 17193367
1-[(2-methylphenyl)methyl]-3-(5-propyl-1,3,4-thiadiazol-2-yl)urea
CID 47199493
4-acetamido-N-[5-[2-[(4-methylphenyl)sulfonylamino]ethyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 17193282
3-[(4-nitrophenyl)sulfonylamino]-N-(5-propyl-1,3,4-thiadiazol-2-yl)propanamide
CID 17193013
1-butyl-3-(5-propyl-1,3,4-thiadiazol-2-yl)urea
CID 47199526
4-methoxy-N-[5-[2-[(4-methylphenyl)sulfonylamino]ethyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 17193090
1-(4-bromophenyl)-3-[[(4-methylphenyl)sulfonylamino]methyl]urea
CID 19133960
2-[(4-methylphenyl)sulfonylamino]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide
CID 671679
2-(1,3-dioxoisoindol-2-yl)-N-[5-[2-[(4-methylphenyl)sulfonylamino]ethyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 17193443

Frequently Asked Questions

What is the IUPAC name of 1-[[(4-methylphenyl)sulfonylamino]methyl]-3-(5-propyl-1,3,4-thiadiazol-2-yl)urea?
The IUPAC name of 1-[[(4-methylphenyl)sulfonylamino]methyl]-3-(5-propyl-1,3,4-thiadiazol-2-yl)urea (CID 19133972) is 1-[[(4-methylphenyl)sulfonylamino]methyl]-3-(5-propyl-1,3,4-thiadiazol-2-yl)urea.
What is the SMILES notation for 1-[[(4-methylphenyl)sulfonylamino]methyl]-3-(5-propyl-1,3,4-thiadiazol-2-yl)urea?
The canonical SMILES for 1-[[(4-methylphenyl)sulfonylamino]methyl]-3-(5-propyl-1,3,4-thiadiazol-2-yl)urea is CCCc1nnc(NC(=O)NCNS(=O)(=O)c2ccc(C)cc2)s1.
What is the InChIKey of 1-[[(4-methylphenyl)sulfonylamino]methyl]-3-(5-propyl-1,3,4-thiadiazol-2-yl)urea?
The InChIKey is CLZCMGFCIAPCIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N5O3S2/c1-3-4-12-18-19-14(23-12)17-13(20)15-9-16-24(21,22)11-7-5-10(2)6-8-11/h5-8,16H,3-4,9H2,1-2H3,(H2,15,17,19,20).
What are the key properties of 1-[[(4-methylphenyl)sulfonylamino]methyl]-3-(5-propyl-1,3,4-thiadiazol-2-yl)urea?
1-[[(4-methylphenyl)sulfonylamino]methyl]-3-(5-propyl-1,3,4-thiadiazol-2-yl)urea has a molecular weight of 369.47 g/mol, XLogP of 1.86, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(4-methylphenyl)sulfonylamino]methyl]-3-(5-propyl-1,3,4-thiadiazol-2-yl)urea is sourced from PubChem (CID 19133972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).