1-[[3-(carbamoylamino)phenyl]methyl]-3-(4-pyridin-4-yl-1,3-thiazol-2-yl)urea

C17H16N6O2S — CID 89424114

IUPAC1-[[3-(carbamoylamino)phenyl]methyl]-3-(4-pyridin-4-yl-1,3-thiazol-2-yl)urea
SMILESNC(=O)Nc1cccc(CNC(=O)Nc2nc(-c3ccncc3)cs2)c1
InChIInChI=1S/C17H16N6O2S/c18-15(24)21-13-3-1-2-11(8-13)9-20-16(25)23-17-22-14(10-26-17)12-4-6-19-7-5-12/h1-8,10H,9H2,(H3,18,21,24)(H2,20,22,23,25)
InChIKeyDIKDKRUREJXLMR-UHFFFAOYSA-N
MW368.42 g/mol
LogP3.02
Rot. Bonds5

About 1-[[3-(carbamoylamino)phenyl]methyl]-3-(4-pyridin-4-yl-1,3-thiazol-2-yl)urea

1-[[3-(carbamoylamino)phenyl]methyl]-3-(4-pyridin-4-yl-1,3-thiazol-2-yl)urea (PubChem CID 89424114) has the molecular formula C17H16N6O2S and a molecular weight of 368.42 g/mol. Its IUPAC name is 1-[[3-(carbamoylamino)phenyl]methyl]-3-(4-pyridin-4-yl-1,3-thiazol-2-yl)urea.

Molecular Properties

Compound Name1-[[3-(carbamoylamino)phenyl]methyl]-3-(4-pyridin-4-yl-1,3-thiazol-2-yl)urea
PubChem CID89424114
Molecular FormulaC17H16N6O2S
Molecular Weight368.42 g/mol
Exact Mass368.11
IUPAC Name1-[[3-(carbamoylamino)phenyl]methyl]-3-(4-pyridin-4-yl-1,3-thiazol-2-yl)urea
SMILESNC(=O)Nc1cccc(CNC(=O)Nc2nc(-c3ccncc3)cs2)c1
InChIInChI=1S/C17H16N6O2S/c18-15(24)21-13-3-1-2-11(8-13)9-20-16(25)23-17-22-14(10-26-17)12-4-6-19-7-5-12/h1-8,10H,9H2,(H3,18,21,24)(H2,20,22,23,25)
InChIKeyDIKDKRUREJXLMR-UHFFFAOYSA-N
XLogP3.02
TPSA122.03 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.42
LogP ≤ 53.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[[3-(carbamoylamino)phenyl]methyl]-3-(4-pyridin-4-yl-1,3-thiazol-2-yl)urea?
The IUPAC name of 1-[[3-(carbamoylamino)phenyl]methyl]-3-(4-pyridin-4-yl-1,3-thiazol-2-yl)urea (CID 89424114) is 1-[[3-(carbamoylamino)phenyl]methyl]-3-(4-pyridin-4-yl-1,3-thiazol-2-yl)urea.
What is the SMILES notation for 1-[[3-(carbamoylamino)phenyl]methyl]-3-(4-pyridin-4-yl-1,3-thiazol-2-yl)urea?
The canonical SMILES for 1-[[3-(carbamoylamino)phenyl]methyl]-3-(4-pyridin-4-yl-1,3-thiazol-2-yl)urea is NC(=O)Nc1cccc(CNC(=O)Nc2nc(-c3ccncc3)cs2)c1.
What is the InChIKey of 1-[[3-(carbamoylamino)phenyl]methyl]-3-(4-pyridin-4-yl-1,3-thiazol-2-yl)urea?
The InChIKey is DIKDKRUREJXLMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N6O2S/c18-15(24)21-13-3-1-2-11(8-13)9-20-16(25)23-17-22-14(10-26-17)12-4-6-19-7-5-12/h1-8,10H,9H2,(H3,18,21,24)(H2,20,22,23,25).
What are the key properties of 1-[[3-(carbamoylamino)phenyl]methyl]-3-(4-pyridin-4-yl-1,3-thiazol-2-yl)urea?
1-[[3-(carbamoylamino)phenyl]methyl]-3-(4-pyridin-4-yl-1,3-thiazol-2-yl)urea has a molecular weight of 368.42 g/mol, XLogP of 3.02, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(carbamoylamino)phenyl]methyl]-3-(4-pyridin-4-yl-1,3-thiazol-2-yl)urea is sourced from PubChem (CID 89424114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).