3-[3-[(3-propylsulfanyl-1,2,4-thiadiazol-5-yl)carbamoylamino]phenyl]propanoic acid

C15H18N4O3S2 — CID 122086964

IUPAC3-[3-[(3-propylsulfanyl-1,2,4-thiadiazol-5-yl)carbamoylamino]phenyl]propanoic acid
SMILESCCCSc1nsc(NC(=O)Nc2cccc(CCC(=O)O)c2)n1
InChIInChI=1S/C15H18N4O3S2/c1-2-8-23-15-18-14(24-19-15)17-13(22)16-11-5-3-4-10(9-11)6-7-12(20)21/h3-5,9H,2,6-8H2,1H3,(H,20,21)(H2,16,17,18,19,22)
InChIKeyBJBRQCMHQRWQAN-UHFFFAOYSA-N
MW366.47 g/mol
LogP3.70
Rot. Bonds8

About 3-[3-[(3-propylsulfanyl-1,2,4-thiadiazol-5-yl)carbamoylamino]phenyl]propanoic acid

3-[3-[(3-propylsulfanyl-1,2,4-thiadiazol-5-yl)carbamoylamino]phenyl]propanoic acid (PubChem CID 122086964) has the molecular formula C15H18N4O3S2 and a molecular weight of 366.47 g/mol. Its IUPAC name is 3-[3-[(3-propylsulfanyl-1,2,4-thiadiazol-5-yl)carbamoylamino]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[3-[(3-propylsulfanyl-1,2,4-thiadiazol-5-yl)carbamoylamino]phenyl]propanoic acid
PubChem CID122086964
Molecular FormulaC15H18N4O3S2
Molecular Weight366.47 g/mol
Exact Mass366.08
IUPAC Name3-[3-[(3-propylsulfanyl-1,2,4-thiadiazol-5-yl)carbamoylamino]phenyl]propanoic acid
SMILESCCCSc1nsc(NC(=O)Nc2cccc(CCC(=O)O)c2)n1
InChIInChI=1S/C15H18N4O3S2/c1-2-8-23-15-18-14(24-19-15)17-13(22)16-11-5-3-4-10(9-11)6-7-12(20)21/h3-5,9H,2,6-8H2,1H3,(H,20,21)(H2,16,17,18,19,22)
InChIKeyBJBRQCMHQRWQAN-UHFFFAOYSA-N
XLogP3.70
TPSA104.21 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.47
LogP ≤ 53.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[2-oxo-2-[(3-propylsulfanyl-1,2,4-thiadiazol-5-yl)amino]ethyl]amino]acetic acid
CID 43466001
3-[3-[(3-propan-2-yloxyphenyl)carbamoylamino]phenyl]propanoic acid
CID 122094772
3-[3-(pentanoylamino)phenyl]propanoic acid
CID 28759634
3-[3-(tert-butylcarbamoylamino)phenyl]propanoic acid
CID 115339448
1-(3-benzylsulfanyl-1,2,4-thiadiazol-5-yl)-3-(4-chlorophenyl)urea
CID 46249565
3-[3-[(2-methyl-1,2,4-triazol-3-yl)carbamoylamino]phenyl]propanoic acid
CID 115341020
3-[3-[(2,4,6-trimethyl-3-pyridinyl)carbamoylamino]phenyl]propanoic acid
CID 122093877
3-[ethyl-[2-oxo-2-[(3-propylsulfanyl-1,2,4-thiadiazol-5-yl)amino]ethyl]amino]propanoic acid
CID 61010943
1-(3-tert-butylsulfanyl-1,2,4-thiadiazol-5-yl)-3-(3-methoxyphenyl)urea
CID 24746846
3-[3-[(2-propoxyphenyl)carbamoylamino]phenyl]propanoic acid
CID 122074318
3-[3-[[3-(tert-butylcarbamoyl)phenyl]carbamoylamino]phenyl]propanoic acid
CID 122076648
3-[3-[[4-(2-methylbutan-2-ylcarbamoyl)phenyl]carbamoylamino]phenyl]propanoic acid
CID 122076935

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(3-propylsulfanyl-1,2,4-thiadiazol-5-yl)carbamoylamino]phenyl]propanoic acid?
The IUPAC name of 3-[3-[(3-propylsulfanyl-1,2,4-thiadiazol-5-yl)carbamoylamino]phenyl]propanoic acid (CID 122086964) is 3-[3-[(3-propylsulfanyl-1,2,4-thiadiazol-5-yl)carbamoylamino]phenyl]propanoic acid.
What is the SMILES notation for 3-[3-[(3-propylsulfanyl-1,2,4-thiadiazol-5-yl)carbamoylamino]phenyl]propanoic acid?
The canonical SMILES for 3-[3-[(3-propylsulfanyl-1,2,4-thiadiazol-5-yl)carbamoylamino]phenyl]propanoic acid is CCCSc1nsc(NC(=O)Nc2cccc(CCC(=O)O)c2)n1.
What is the InChIKey of 3-[3-[(3-propylsulfanyl-1,2,4-thiadiazol-5-yl)carbamoylamino]phenyl]propanoic acid?
The InChIKey is BJBRQCMHQRWQAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4O3S2/c1-2-8-23-15-18-14(24-19-15)17-13(22)16-11-5-3-4-10(9-11)6-7-12(20)21/h3-5,9H,2,6-8H2,1H3,(H,20,21)(H2,16,17,18,19,22).
What are the key properties of 3-[3-[(3-propylsulfanyl-1,2,4-thiadiazol-5-yl)carbamoylamino]phenyl]propanoic acid?
3-[3-[(3-propylsulfanyl-1,2,4-thiadiazol-5-yl)carbamoylamino]phenyl]propanoic acid has a molecular weight of 366.47 g/mol, XLogP of 3.70, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(3-propylsulfanyl-1,2,4-thiadiazol-5-yl)carbamoylamino]phenyl]propanoic acid is sourced from PubChem (CID 122086964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).