1-[(4-fluorophenyl)methyl]-3-[(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)amino]thiourea

C19H17FN4O2S — CID 8942322

IUPAC1-[(4-fluorophenyl)methyl]-3-[(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)amino]thiourea
SMILESCc1onc(-c2ccccc2)c1C(=O)NNC(=S)NCc1ccc(F)cc1
InChIInChI=1S/C19H17FN4O2S/c1-12-16(17(24-26-12)14-5-3-2-4-6-14)18(25)22-23-19(27)21-11-13-7-9-15(20)10-8-13/h2-10H,11H2,1H3,(H,22,25)(H2,21,23,27)
InChIKeyMBHTZLZIIZAMLE-UHFFFAOYSA-N
MW384.44 g/mol
LogP3.10
Rot. Bonds4

About 1-[(4-fluorophenyl)methyl]-3-[(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)amino]thiourea

1-[(4-fluorophenyl)methyl]-3-[(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)amino]thiourea (PubChem CID 8942322) has the molecular formula C19H17FN4O2S and a molecular weight of 384.44 g/mol. Its IUPAC name is 1-[(4-fluorophenyl)methyl]-3-[(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)amino]thiourea.

Molecular Properties

Compound Name1-[(4-fluorophenyl)methyl]-3-[(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)amino]thiourea
PubChem CID8942322
Molecular FormulaC19H17FN4O2S
Molecular Weight384.44 g/mol
Exact Mass384.11
IUPAC Name1-[(4-fluorophenyl)methyl]-3-[(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)amino]thiourea
SMILESCc1onc(-c2ccccc2)c1C(=O)NNC(=S)NCc1ccc(F)cc1
InChIInChI=1S/C19H17FN4O2S/c1-12-16(17(24-26-12)14-5-3-2-4-6-14)18(25)22-23-19(27)21-11-13-7-9-15(20)10-8-13/h2-10H,11H2,1H3,(H,22,25)(H2,21,23,27)
InChIKeyMBHTZLZIIZAMLE-UHFFFAOYSA-N
XLogP3.10
TPSA79.19 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.44
LogP ≤ 53.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(E)-N-[N'-(5-Methyl-3-phenyl-isoxazole-4-carbonyl)-hydrazinocarbothioyl]-3-phenyl-acrylamide
CID 5898209
5-methyl-3-phenyl-N-(4-phenylbutan-2-yl)-1,2-oxazole-4-carboxamide
CID 2915253
N-(4-fluorobenzyl)-5-methyl-3-phenyl-4-isoxazolecarboxamide
CID 673491
3-(4-Fluorophenyl)-N,5-dimethyl-1,2-oxazole-4-carboxamide
CID 339623
3-(2-chlorophenyl)-5-methyl-N-(phenethylcarbamothioyl)isoxazole-4-carboxamide
CID 1315138
N-[[(2-hydroxybenzoyl)amino]carbamothioyl]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide
CID 1880649
2,4-Dichloro-N-[N'-(5-methyl-3-phenyl-isoxazole-4-carbonyl)-hydrazinocarbothioyl]-benzamide
CID 1883658
4-Bromo-N-[N'-(5-methyl-3-phenyl-isoxazole-4-carbonyl)-hydrazinocarbothioyl]-benzamide
CID 1884906
2-({4-[(4-benzhydrylpiperazino)carbonyl]-5-methyl-3-isoxazolyl}carbonyl)-N-methyl-1-hydrazinecarbothioamide
CID 3299498
N-({2-[(4-hydroxyphenyl)carbonyl]hydrazinyl}carbonothioyl)-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide
CID 5191412
N-[5-[benzyl(methyl)amino]-1,3,4-thiadiazol-2-yl]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide
CID 5308774
7-benzyl-5-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-3-methyl-[1,2]oxazolo[4,5-d]pyridazin-4-one
CID 70683360

Frequently Asked Questions

What is the IUPAC name of 1-[(4-fluorophenyl)methyl]-3-[(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)amino]thiourea?
The IUPAC name of 1-[(4-fluorophenyl)methyl]-3-[(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)amino]thiourea (CID 8942322) is 1-[(4-fluorophenyl)methyl]-3-[(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)amino]thiourea.
What is the SMILES notation for 1-[(4-fluorophenyl)methyl]-3-[(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)amino]thiourea?
The canonical SMILES for 1-[(4-fluorophenyl)methyl]-3-[(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)amino]thiourea is Cc1onc(-c2ccccc2)c1C(=O)NNC(=S)NCc1ccc(F)cc1.
What is the InChIKey of 1-[(4-fluorophenyl)methyl]-3-[(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)amino]thiourea?
The InChIKey is MBHTZLZIIZAMLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17FN4O2S/c1-12-16(17(24-26-12)14-5-3-2-4-6-14)18(25)22-23-19(27)21-11-13-7-9-15(20)10-8-13/h2-10H,11H2,1H3,(H,22,25)(H2,21,23,27).
What are the key properties of 1-[(4-fluorophenyl)methyl]-3-[(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)amino]thiourea?
1-[(4-fluorophenyl)methyl]-3-[(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)amino]thiourea has a molecular weight of 384.44 g/mol, XLogP of 3.10, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-fluorophenyl)methyl]-3-[(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)amino]thiourea is sourced from PubChem (CID 8942322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).