1-[4-(1,3-benzothiazol-2-ylamino)phenyl]-3-(1H-pyrazol-4-ylmethyl)urea

C18H16N6OS — CID 135222667

IUPAC1-[4-(1,3-benzothiazol-2-ylamino)phenyl]-3-(1H-pyrazol-4-ylmethyl)urea
SMILESO=C(NCc1cn[nH]c1)Nc1ccc(Nc2nc3ccccc3s2)cc1
InChIInChI=1S/C18H16N6OS/c25-17(19-9-12-10-20-21-11-12)22-13-5-7-14(8-6-13)23-18-24-15-3-1-2-4-16(15)26-18/h1-8,10-11H,9H2,(H,20,21)(H,23,24)(H2,19,22,25)
InChIKeyCMNUNODXFDIGQN-UHFFFAOYSA-N
MW364.43 g/mol
LogP4.08
Rot. Bonds5

About 1-[4-(1,3-benzothiazol-2-ylamino)phenyl]-3-(1H-pyrazol-4-ylmethyl)urea

1-[4-(1,3-benzothiazol-2-ylamino)phenyl]-3-(1H-pyrazol-4-ylmethyl)urea (PubChem CID 135222667) has the molecular formula C18H16N6OS and a molecular weight of 364.43 g/mol. Its IUPAC name is 1-[4-(1,3-benzothiazol-2-ylamino)phenyl]-3-(1H-pyrazol-4-ylmethyl)urea.

Molecular Properties

Compound Name1-[4-(1,3-benzothiazol-2-ylamino)phenyl]-3-(1H-pyrazol-4-ylmethyl)urea
PubChem CID135222667
Molecular FormulaC18H16N6OS
Molecular Weight364.43 g/mol
Exact Mass364.11
IUPAC Name1-[4-(1,3-benzothiazol-2-ylamino)phenyl]-3-(1H-pyrazol-4-ylmethyl)urea
SMILESO=C(NCc1cn[nH]c1)Nc1ccc(Nc2nc3ccccc3s2)cc1
InChIInChI=1S/C18H16N6OS/c25-17(19-9-12-10-20-21-11-12)22-13-5-7-14(8-6-13)23-18-24-15-3-1-2-4-16(15)26-18/h1-8,10-11H,9H2,(H,20,21)(H,23,24)(H2,19,22,25)
InChIKeyCMNUNODXFDIGQN-UHFFFAOYSA-N
XLogP4.08
TPSA94.73 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.43
LogP ≤ 54.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-acetylphenyl)-3-(1H-pyrazol-4-ylmethyl)urea
CID 61347792
1-[4-(5-benzyl-1,3-thiazol-2-yl)phenyl]-3-(1H-pyrazol-4-ylmethyl)urea
CID 135223230
1-[4-[(5-phenyl-1,3-thiazol-2-yl)methyl]phenyl]-3-(1H-pyrazol-4-ylmethyl)urea
CID 162148289
1-[4-[4-(1,3-benzothiazol-2-ylamino)phenoxy]phenyl]-3-(3,4-dichlorophenyl)urea
CID 155806670
4-[[[4-[phenyl-(sulfinatoamino)methyl]phenyl]carbamoylamino]methyl]-1H-pyrazole
CID 174214469
N-[4-[[4-(1,3-benzothiazol-2-ylamino)phenyl]methyl]phenyl]-1,3-benzothiazol-2-amine
CID 14688876
N-(4-methoxyphenyl)-4-(1H-pyrazol-4-ylmethylcarbamoylamino)benzamide
CID 135223318
1-(1,3-benzothiazol-2-yl)-3-(4-ethylphenyl)urea
CID 46267438
1-(1,3-benzothiazol-2-yl)-3-[(2-chlorophenyl)methyl]urea
CID 41328118
1-(1,3-benzothiazol-2-ylmethyl)-3-(4-iodophenyl)urea
CID 55696785
1-[4-(4-chlorophenyl)sulfonylphenyl]-3-(1H-pyrazol-4-ylmethyl)urea
CID 135223401
1-(1,3-benzothiazol-2-yl)-3-[(4-sulfamoylphenyl)methyl]urea
CID 41364793

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1,3-benzothiazol-2-ylamino)phenyl]-3-(1H-pyrazol-4-ylmethyl)urea?
The IUPAC name of 1-[4-(1,3-benzothiazol-2-ylamino)phenyl]-3-(1H-pyrazol-4-ylmethyl)urea (CID 135222667) is 1-[4-(1,3-benzothiazol-2-ylamino)phenyl]-3-(1H-pyrazol-4-ylmethyl)urea.
What is the SMILES notation for 1-[4-(1,3-benzothiazol-2-ylamino)phenyl]-3-(1H-pyrazol-4-ylmethyl)urea?
The canonical SMILES for 1-[4-(1,3-benzothiazol-2-ylamino)phenyl]-3-(1H-pyrazol-4-ylmethyl)urea is O=C(NCc1cn[nH]c1)Nc1ccc(Nc2nc3ccccc3s2)cc1.
What is the InChIKey of 1-[4-(1,3-benzothiazol-2-ylamino)phenyl]-3-(1H-pyrazol-4-ylmethyl)urea?
The InChIKey is CMNUNODXFDIGQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N6OS/c25-17(19-9-12-10-20-21-11-12)22-13-5-7-14(8-6-13)23-18-24-15-3-1-2-4-16(15)26-18/h1-8,10-11H,9H2,(H,20,21)(H,23,24)(H2,19,22,25).
What are the key properties of 1-[4-(1,3-benzothiazol-2-ylamino)phenyl]-3-(1H-pyrazol-4-ylmethyl)urea?
1-[4-(1,3-benzothiazol-2-ylamino)phenyl]-3-(1H-pyrazol-4-ylmethyl)urea has a molecular weight of 364.43 g/mol, XLogP of 4.08, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1,3-benzothiazol-2-ylamino)phenyl]-3-(1H-pyrazol-4-ylmethyl)urea is sourced from PubChem (CID 135222667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).