1-[4-(1-amino-3-methylbutyl)-1,3-thiazol-2-yl]-3-benzhydrylurea

C22H26N4OS — CID 155562309

IUPAC1-[4-(1-amino-3-methylbutyl)-1,3-thiazol-2-yl]-3-benzhydrylurea
SMILESCC(C)CC(N)c1csc(NC(=O)NC(c2ccccc2)c2ccccc2)n1
InChIInChI=1S/C22H26N4OS/c1-15(2)13-18(23)19-14-28-22(24-19)26-21(27)25-20(16-9-5-3-6-10-16)17-11-7-4-8-12-17/h3-12,14-15,18,20H,13,23H2,1-2H3,(H2,24,25,26,27)
InChIKeyAIMYTGBJNUHFEV-UHFFFAOYSA-N
MW394.54 g/mol
LogP5.10
Rot. Bonds7

About 1-[4-(1-amino-3-methylbutyl)-1,3-thiazol-2-yl]-3-benzhydrylurea

1-[4-(1-amino-3-methylbutyl)-1,3-thiazol-2-yl]-3-benzhydrylurea (PubChem CID 155562309) has the molecular formula C22H26N4OS and a molecular weight of 394.54 g/mol. Its IUPAC name is 1-[4-(1-amino-3-methylbutyl)-1,3-thiazol-2-yl]-3-benzhydrylurea.

Molecular Properties

Compound Name1-[4-(1-amino-3-methylbutyl)-1,3-thiazol-2-yl]-3-benzhydrylurea
PubChem CID155562309
Molecular FormulaC22H26N4OS
Molecular Weight394.54 g/mol
Exact Mass394.18
IUPAC Name1-[4-(1-amino-3-methylbutyl)-1,3-thiazol-2-yl]-3-benzhydrylurea
SMILESCC(C)CC(N)c1csc(NC(=O)NC(c2ccccc2)c2ccccc2)n1
InChIInChI=1S/C22H26N4OS/c1-15(2)13-18(23)19-14-28-22(24-19)26-21(27)25-20(16-9-5-3-6-10-16)17-11-7-4-8-12-17/h3-12,14-15,18,20H,13,23H2,1-2H3,(H2,24,25,26,27)
InChIKeyAIMYTGBJNUHFEV-UHFFFAOYSA-N
XLogP5.10
TPSA80.04 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.54
LogP ≤ 55.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(1-amino-3-methylbutyl)-1,3-thiazol-2-yl]-3-benzhydrylurea?
The IUPAC name of 1-[4-(1-amino-3-methylbutyl)-1,3-thiazol-2-yl]-3-benzhydrylurea (CID 155562309) is 1-[4-(1-amino-3-methylbutyl)-1,3-thiazol-2-yl]-3-benzhydrylurea.
What is the SMILES notation for 1-[4-(1-amino-3-methylbutyl)-1,3-thiazol-2-yl]-3-benzhydrylurea?
The canonical SMILES for 1-[4-(1-amino-3-methylbutyl)-1,3-thiazol-2-yl]-3-benzhydrylurea is CC(C)CC(N)c1csc(NC(=O)NC(c2ccccc2)c2ccccc2)n1.
What is the InChIKey of 1-[4-(1-amino-3-methylbutyl)-1,3-thiazol-2-yl]-3-benzhydrylurea?
The InChIKey is AIMYTGBJNUHFEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4OS/c1-15(2)13-18(23)19-14-28-22(24-19)26-21(27)25-20(16-9-5-3-6-10-16)17-11-7-4-8-12-17/h3-12,14-15,18,20H,13,23H2,1-2H3,(H2,24,25,26,27).
What are the key properties of 1-[4-(1-amino-3-methylbutyl)-1,3-thiazol-2-yl]-3-benzhydrylurea?
1-[4-(1-amino-3-methylbutyl)-1,3-thiazol-2-yl]-3-benzhydrylurea has a molecular weight of 394.54 g/mol, XLogP of 5.10, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1-amino-3-methylbutyl)-1,3-thiazol-2-yl]-3-benzhydrylurea is sourced from PubChem (CID 155562309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).