1-(1-propyltriazol-4-yl)-3-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]urea

C15H22N6OS — CID 72872016

IUPAC1-(1-propyltriazol-4-yl)-3-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]urea
SMILESCCCn1cc(NC(=O)NCCc2nc3c(s2)CCCC3)nn1
InChIInChI=1S/C15H22N6OS/c1-2-9-21-10-13(19-20-21)18-15(22)16-8-7-14-17-11-5-3-4-6-12(11)23-14/h10H,2-9H2,1H3,(H2,16,18,22)
InChIKeyKYINIOJCUDYEAK-UHFFFAOYSA-N
MW334.45 g/mol
LogP2.39
Rot. Bonds6

About 1-(1-propyltriazol-4-yl)-3-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]urea

1-(1-propyltriazol-4-yl)-3-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]urea (PubChem CID 72872016) has the molecular formula C15H22N6OS and a molecular weight of 334.45 g/mol. Its IUPAC name is 1-(1-propyltriazol-4-yl)-3-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]urea.

Molecular Properties

Compound Name1-(1-propyltriazol-4-yl)-3-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]urea
PubChem CID72872016
Molecular FormulaC15H22N6OS
Molecular Weight334.45 g/mol
Exact Mass334.16
IUPAC Name1-(1-propyltriazol-4-yl)-3-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]urea
SMILESCCCn1cc(NC(=O)NCCc2nc3c(s2)CCCC3)nn1
InChIInChI=1S/C15H22N6OS/c1-2-9-21-10-13(19-20-21)18-15(22)16-8-7-14-17-11-5-3-4-6-12(11)23-14/h10H,2-9H2,1H3,(H2,16,18,22)
InChIKeyKYINIOJCUDYEAK-UHFFFAOYSA-N
XLogP2.39
TPSA84.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.45
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-[2-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)ethyl]-3-(3-methyltriazol-4-yl)urea
CID 138025249
N-[2-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)ethyl]-2-methylpyrazole-3-carboxamide
CID 110467175
2-chloro-N-[2-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)ethyl]acetamide
CID 146103293
ethyl N-[2-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)ethyl]carbamate
CID 110460548
N-[2-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)ethyl]-2-ethoxypropanamide
CID 119066686
2-methyl-N-[3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propyl]pyrazole-3-carboxamide
CID 136522684
1-[4-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-3-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]urea
CID 72876865
1-[2-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)ethyl]-3-(2-methyl-[1,2,4]triazolo[1,5-a]pyridin-8-yl)urea
CID 118764908
1-[2-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)ethyl]-3-[2-(dimethylamino)-6-methyl-3-pyridinyl]urea
CID 138028016
N-butyl-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propanamide
CID 110388540
1-[1-(cyclohexen-1-yl)ethyl]-3-(1-propyltriazol-4-yl)urea
CID 118788492
(2R)-N-[2-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)ethyl]-2-pyrazol-1-ylpropanamide
CID 126436910

Frequently Asked Questions

What is the IUPAC name of 1-(1-propyltriazol-4-yl)-3-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]urea?
The IUPAC name of 1-(1-propyltriazol-4-yl)-3-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]urea (CID 72872016) is 1-(1-propyltriazol-4-yl)-3-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]urea.
What is the SMILES notation for 1-(1-propyltriazol-4-yl)-3-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]urea?
The canonical SMILES for 1-(1-propyltriazol-4-yl)-3-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]urea is CCCn1cc(NC(=O)NCCc2nc3c(s2)CCCC3)nn1.
What is the InChIKey of 1-(1-propyltriazol-4-yl)-3-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]urea?
The InChIKey is KYINIOJCUDYEAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N6OS/c1-2-9-21-10-13(19-20-21)18-15(22)16-8-7-14-17-11-5-3-4-6-12(11)23-14/h10H,2-9H2,1H3,(H2,16,18,22).
What are the key properties of 1-(1-propyltriazol-4-yl)-3-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]urea?
1-(1-propyltriazol-4-yl)-3-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]urea has a molecular weight of 334.45 g/mol, XLogP of 2.39, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-propyltriazol-4-yl)-3-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]urea is sourced from PubChem (CID 72872016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).