1-[4-(1-aminoethyl)-5-fluoro-1,3-thiazol-2-yl]-3-[(3-fluorophenyl)methyl]urea

C13H14F2N4OS — CID 91213016

IUPAC1-[4-(1-aminoethyl)-5-fluoro-1,3-thiazol-2-yl]-3-[(3-fluorophenyl)methyl]urea
SMILESCC(N)c1nc(NC(=O)NCc2cccc(F)c2)sc1F
InChIInChI=1S/C13H14F2N4OS/c1-7(16)10-11(15)21-13(18-10)19-12(20)17-6-8-3-2-4-9(14)5-8/h2-5,7H,6,16H2,1H3,(H2,17,18,19,20)
InChIKeyIUODSZVFLGZLCM-UHFFFAOYSA-N
MW312.35 g/mol
LogP2.76
Rot. Bonds4

About 1-[4-(1-aminoethyl)-5-fluoro-1,3-thiazol-2-yl]-3-[(3-fluorophenyl)methyl]urea

1-[4-(1-aminoethyl)-5-fluoro-1,3-thiazol-2-yl]-3-[(3-fluorophenyl)methyl]urea (PubChem CID 91213016) has the molecular formula C13H14F2N4OS and a molecular weight of 312.35 g/mol. Its IUPAC name is 1-[4-(1-aminoethyl)-5-fluoro-1,3-thiazol-2-yl]-3-[(3-fluorophenyl)methyl]urea.

Molecular Properties

Compound Name1-[4-(1-aminoethyl)-5-fluoro-1,3-thiazol-2-yl]-3-[(3-fluorophenyl)methyl]urea
PubChem CID91213016
Molecular FormulaC13H14F2N4OS
Molecular Weight312.35 g/mol
Exact Mass312.09
IUPAC Name1-[4-(1-aminoethyl)-5-fluoro-1,3-thiazol-2-yl]-3-[(3-fluorophenyl)methyl]urea
SMILESCC(N)c1nc(NC(=O)NCc2cccc(F)c2)sc1F
InChIInChI=1S/C13H14F2N4OS/c1-7(16)10-11(15)21-13(18-10)19-12(20)17-6-8-3-2-4-9(14)5-8/h2-5,7H,6,16H2,1H3,(H2,17,18,19,20)
InChIKeyIUODSZVFLGZLCM-UHFFFAOYSA-N
XLogP2.76
TPSA80.04 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.35
LogP ≤ 52.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-[5-chloro-2-[(3-fluorophenyl)methylcarbamoylamino]-1,3-thiazol-4-yl]acetamide
CID 87553230
2-amino-N-[(3-fluorophenyl)methyl]propanamide
CID 43123316
1-[(3-fluorophenyl)methyl]-3-(4-propan-2-ylphenyl)urea
CID 3444082
1-[4-[(2,2-difluoroethylamino)methyl]-1,3-thiazol-2-yl]-3-[(3-fluorophenyl)methyl]urea
CID 86661301
1-[(3-fluorophenyl)methyl]-3-pyrimidin-2-ylurea
CID 108898501
1-[(3-fluorophenyl)methyl]-3-(2-hydroxypropyl)urea
CID 117235352
1-[(3-fluorophenyl)methyl]-3-(5-nitro-1,3-thiazol-2-yl)urea
CID 126601240
N-[[5-[(3-fluorophenyl)methylcarbamoylamino]-1,2,4-thiadiazol-3-yl]methyl]-2-methoxy-N-methylpropanamide
CID 66663019
(2R)-N-[[5-[(3-fluorophenyl)methylcarbamoylamino]-1,2,4-thiadiazol-3-yl]methyl]-2-methoxy-N-methylpropanamide
CID 66663018
1-[(3-fluorophenyl)methyl]-3-(3-methylphenyl)urea
CID 47172104
1-[(3-fluorophenyl)methyl]-3-sulfanylurea
CID 141033956
1-(3,4-dimethylphenyl)-3-[(3-fluorophenyl)methyl]urea
CID 47192342

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1-aminoethyl)-5-fluoro-1,3-thiazol-2-yl]-3-[(3-fluorophenyl)methyl]urea?
The IUPAC name of 1-[4-(1-aminoethyl)-5-fluoro-1,3-thiazol-2-yl]-3-[(3-fluorophenyl)methyl]urea (CID 91213016) is 1-[4-(1-aminoethyl)-5-fluoro-1,3-thiazol-2-yl]-3-[(3-fluorophenyl)methyl]urea.
What is the SMILES notation for 1-[4-(1-aminoethyl)-5-fluoro-1,3-thiazol-2-yl]-3-[(3-fluorophenyl)methyl]urea?
The canonical SMILES for 1-[4-(1-aminoethyl)-5-fluoro-1,3-thiazol-2-yl]-3-[(3-fluorophenyl)methyl]urea is CC(N)c1nc(NC(=O)NCc2cccc(F)c2)sc1F.
What is the InChIKey of 1-[4-(1-aminoethyl)-5-fluoro-1,3-thiazol-2-yl]-3-[(3-fluorophenyl)methyl]urea?
The InChIKey is IUODSZVFLGZLCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F2N4OS/c1-7(16)10-11(15)21-13(18-10)19-12(20)17-6-8-3-2-4-9(14)5-8/h2-5,7H,6,16H2,1H3,(H2,17,18,19,20).
What are the key properties of 1-[4-(1-aminoethyl)-5-fluoro-1,3-thiazol-2-yl]-3-[(3-fluorophenyl)methyl]urea?
1-[4-(1-aminoethyl)-5-fluoro-1,3-thiazol-2-yl]-3-[(3-fluorophenyl)methyl]urea has a molecular weight of 312.35 g/mol, XLogP of 2.76, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1-aminoethyl)-5-fluoro-1,3-thiazol-2-yl]-3-[(3-fluorophenyl)methyl]urea is sourced from PubChem (CID 91213016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).