1-[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]-3-[1-[4-(trifluoromethoxy)phenyl]ethyl]urea

C18H23F3N6O2S — CID 164621681

IUPAC1-[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]-3-[1-[4-(trifluoromethoxy)phenyl]ethyl]urea
SMILESCc1nc(N)sc1CCC/N=C(\N)NC(=O)NC(C)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C18H23F3N6O2S/c1-10(12-5-7-13(8-6-12)29-18(19,20)21)26-17(28)27-15(22)24-9-3-4-14-11(2)25-16(23)30-14/h5-8,10H,3-4,9H2,1-2H3,(H2,23,25)(H4,22,24,26,27,28)
InChIKeyJHCLKMYQQVHYLG-UHFFFAOYSA-N
MW444.48 g/mol
LogP3.24
Rot. Bonds7

About 1-[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]-3-[1-[4-(trifluoromethoxy)phenyl]ethyl]urea

1-[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]-3-[1-[4-(trifluoromethoxy)phenyl]ethyl]urea (PubChem CID 164621681) has the molecular formula C18H23F3N6O2S and a molecular weight of 444.48 g/mol. Its IUPAC name is 1-[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]-3-[1-[4-(trifluoromethoxy)phenyl]ethyl]urea.

Molecular Properties

Compound Name1-[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]-3-[1-[4-(trifluoromethoxy)phenyl]ethyl]urea
PubChem CID164621681
Molecular FormulaC18H23F3N6O2S
Molecular Weight444.48 g/mol
Exact Mass444.16
IUPAC Name1-[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]-3-[1-[4-(trifluoromethoxy)phenyl]ethyl]urea
SMILESCc1nc(N)sc1CCC/N=C(\N)NC(=O)NC(C)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C18H23F3N6O2S/c1-10(12-5-7-13(8-6-12)29-18(19,20)21)26-17(28)27-15(22)24-9-3-4-14-11(2)25-16(23)30-14/h5-8,10H,3-4,9H2,1-2H3,(H2,23,25)(H4,22,24,26,27,28)
InChIKeyJHCLKMYQQVHYLG-UHFFFAOYSA-N
XLogP3.24
TPSA127.65 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.48
LogP ≤ 53.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 1-[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]-3-[1-[4-(trifluoromethoxy)phenyl]ethyl]urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(4-(4-Methoxyphenyl)thiazol-2-yl)-3-phenylurea
CID 930415
4-[4-(difluoromethoxy)phenyl]-N-ethyl-5-methyl-1,3-thiazol-2-amine
CID 2443333
1-[4,5-Bis(4-methoxyphenyl)-1,3-thiazol-2-yl]-2-methylguanidine
CID 9999107
1-[[4,5-Bis(4-methoxyphenyl)-1,3-thiazol-2-yl]methyl]-3-methylurea
CID 10022853
1-[4,5-Bis(4-methoxyphenyl)-1,3-thiazol-2-yl]-2-propan-2-ylguanidine
CID 10318585
1-[4,5-Bis(4-methoxyphenyl)-1,3-thiazol-2-yl]-2,3-dimethylguanidine
CID 10429998
4,5-Bis(4-methoxyphenyl)-2-(3-isopropylureidomethyl)thiazole
CID 10431761
5-benzyl-N-[(4-methoxyphenyl)methyl]-4-phenyl-thiazol-2-amine
CID 72706125
5-[(2-methoxyphenyl)methyl]-N-[(4-methoxyphenyl)methyl]-4-phenyl-thiazol-2-amine
CID 72706187
N,5-dibenzyl-4-(4-methoxyphenyl)thiazol-2-amine
CID 72706819
5-benzyl-4-(4-methoxyphenyl)-N-[(4-methoxyphenyl)methyl]thiazol-2-amine
CID 72706878
5-benzyl-N-[(4-fluorophenyl)methyl]-4-(4-methoxyphenyl)thiazol-2-amine
CID 72706881

Frequently Asked Questions

What is the IUPAC name of 1-[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]-3-[1-[4-(trifluoromethoxy)phenyl]ethyl]urea?
The IUPAC name of 1-[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]-3-[1-[4-(trifluoromethoxy)phenyl]ethyl]urea (CID 164621681) is 1-[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]-3-[1-[4-(trifluoromethoxy)phenyl]ethyl]urea.
What is the SMILES notation for 1-[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]-3-[1-[4-(trifluoromethoxy)phenyl]ethyl]urea?
The canonical SMILES for 1-[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]-3-[1-[4-(trifluoromethoxy)phenyl]ethyl]urea is Cc1nc(N)sc1CCC/N=C(\N)NC(=O)NC(C)c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 1-[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]-3-[1-[4-(trifluoromethoxy)phenyl]ethyl]urea?
The InChIKey is JHCLKMYQQVHYLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23F3N6O2S/c1-10(12-5-7-13(8-6-12)29-18(19,20)21)26-17(28)27-15(22)24-9-3-4-14-11(2)25-16(23)30-14/h5-8,10H,3-4,9H2,1-2H3,(H2,23,25)(H4,22,24,26,27,28).
What are the key properties of 1-[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]-3-[1-[4-(trifluoromethoxy)phenyl]ethyl]urea?
1-[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]-3-[1-[4-(trifluoromethoxy)phenyl]ethyl]urea has a molecular weight of 444.48 g/mol, XLogP of 3.24, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]-3-[1-[4-(trifluoromethoxy)phenyl]ethyl]urea is sourced from PubChem (CID 164621681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).