(3Z)-1-[2-(dimethylamino)ethyl]-1-methyl-3-[5-methyl-3-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-ylidene]urea

C17H21F3N4OS — CID 87449945

IUPAC(3Z)-1-[2-(dimethylamino)ethyl]-1-methyl-3-[5-methyl-3-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-ylidene]urea
SMILESCc1cn(-c2ccc(C(F)(F)F)cc2)/c(=N/C(=O)N(C)CCN(C)C)s1
InChIInChI=1S/C17H21F3N4OS/c1-12-11-24(14-7-5-13(6-8-14)17(18,19)20)16(26-12)21-15(25)23(4)10-9-22(2)3/h5-8,11H,9-10H2,1-4H3/b21-16-
InChIKeyJDPNSVRDNFOXAA-PGMHBOJBSA-N
MW386.44 g/mol
LogP3.38
Rot. Bonds4

About (3Z)-1-[2-(dimethylamino)ethyl]-1-methyl-3-[5-methyl-3-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-ylidene]urea

(3Z)-1-[2-(dimethylamino)ethyl]-1-methyl-3-[5-methyl-3-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-ylidene]urea (PubChem CID 87449945) has the molecular formula C17H21F3N4OS and a molecular weight of 386.44 g/mol. Its IUPAC name is (3Z)-1-[2-(dimethylamino)ethyl]-1-methyl-3-[5-methyl-3-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-ylidene]urea.

Molecular Properties

Compound Name(3Z)-1-[2-(dimethylamino)ethyl]-1-methyl-3-[5-methyl-3-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-ylidene]urea
PubChem CID87449945
Molecular FormulaC17H21F3N4OS
Molecular Weight386.44 g/mol
Exact Mass386.14
IUPAC Name(3Z)-1-[2-(dimethylamino)ethyl]-1-methyl-3-[5-methyl-3-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-ylidene]urea
SMILESCc1cn(-c2ccc(C(F)(F)F)cc2)/c(=N/C(=O)N(C)CCN(C)C)s1
InChIInChI=1S/C17H21F3N4OS/c1-12-11-24(14-7-5-13(6-8-14)17(18,19)20)16(26-12)21-15(25)23(4)10-9-22(2)3/h5-8,11H,9-10H2,1-4H3/b21-16-
InChIKeyJDPNSVRDNFOXAA-PGMHBOJBSA-N
XLogP3.38
TPSA40.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.44
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(NZ)-N-[5-methyl-3-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-ylidene]imidazole-1-carboxamide
CID 87450752
(1Z)-1-[5-methyl-3-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-ylidene]-3-phenylurea
CID 87638117
(3Z)-1-butyl-3-[3-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-methyl-1,3-thiazol-2-ylidene]-1-methylurea
CID 24851694
(1Z)-1-[5-methyl-3-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-ylidene]-3-(3-pyrrolidin-1-ylpropyl)urea
CID 87637179
1-[5-methyl-3-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-ylidene]-3-(2-pyridin-2-ylethyl)urea
CID 68969205
1-[5-methyl-3-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-ylidene]-3-(2-pyridin-3-ylethyl)urea
CID 68970120
2,2-difluoro-N-[3-[4-fluoro-3-(trifluoromethyl)phenyl]-5-methyl-1,3-thiazol-2-ylidene]acetamide
CID 15278675
N-[3-[(2S)-1-[2-(dimethylamino)ethylamino]-1-oxopropan-2-yl]-5-methyl-1,3-thiazol-2-ylidene]-3-(trifluoromethyl)benzamide
CID 93305756
1-(1-hydroxy-2-methylpropan-2-yl)-3-[5-methyl-3-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-ylidene]urea
CID 91034996
6-[2-(dimethylamino)ethyl-methylamino]-3-[4-(trifluoromethyl)phenyl]quinazolin-4-one
CID 139668197
N-[2-(dimethylamino)ethyl]-2-[4-(tetrazol-1-yl)phenyl]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide
CID 52763841
(2R)-2-amino-N-[2-(dimethylamino)ethyl]-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide;hydrochloride
CID 120873188

Frequently Asked Questions

What is the IUPAC name of (3Z)-1-[2-(dimethylamino)ethyl]-1-methyl-3-[5-methyl-3-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-ylidene]urea?
The IUPAC name of (3Z)-1-[2-(dimethylamino)ethyl]-1-methyl-3-[5-methyl-3-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-ylidene]urea (CID 87449945) is (3Z)-1-[2-(dimethylamino)ethyl]-1-methyl-3-[5-methyl-3-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-ylidene]urea.
What is the SMILES notation for (3Z)-1-[2-(dimethylamino)ethyl]-1-methyl-3-[5-methyl-3-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-ylidene]urea?
The canonical SMILES for (3Z)-1-[2-(dimethylamino)ethyl]-1-methyl-3-[5-methyl-3-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-ylidene]urea is Cc1cn(-c2ccc(C(F)(F)F)cc2)/c(=N/C(=O)N(C)CCN(C)C)s1.
What is the InChIKey of (3Z)-1-[2-(dimethylamino)ethyl]-1-methyl-3-[5-methyl-3-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-ylidene]urea?
The InChIKey is JDPNSVRDNFOXAA-PGMHBOJBSA-N. The full InChI is InChI=1S/C17H21F3N4OS/c1-12-11-24(14-7-5-13(6-8-14)17(18,19)20)16(26-12)21-15(25)23(4)10-9-22(2)3/h5-8,11H,9-10H2,1-4H3/b21-16-.
What are the key properties of (3Z)-1-[2-(dimethylamino)ethyl]-1-methyl-3-[5-methyl-3-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-ylidene]urea?
(3Z)-1-[2-(dimethylamino)ethyl]-1-methyl-3-[5-methyl-3-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-ylidene]urea has a molecular weight of 386.44 g/mol, XLogP of 3.38, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-1-[2-(dimethylamino)ethyl]-1-methyl-3-[5-methyl-3-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-ylidene]urea is sourced from PubChem (CID 87449945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).