1-[3-[(2-fluorophenyl)methyl]-1,3-thiazol-2-ylidene]-3-(2-morpholin-4-ylethyl)thiourea

C17H21FN4OS2 — CID 9096831

IUPAC1-[3-[(2-fluorophenyl)methyl]-1,3-thiazol-2-ylidene]-3-(2-morpholin-4-ylethyl)thiourea
SMILESFc1ccccc1Cn1ccsc1=NC(=S)NCCN1CCOCC1
InChIInChI=1S/C17H21FN4OS2/c18-15-4-2-1-3-14(15)13-22-9-12-25-17(22)20-16(24)19-5-6-21-7-10-23-11-8-21/h1-4,9,12H,5-8,10-11,13H2,(H,19,24)
InChIKeyVTFWSGGQCXHWBP-UHFFFAOYSA-N
MW380.51 g/mol
LogP1.84
Rot. Bonds5

About 1-[3-[(2-fluorophenyl)methyl]-1,3-thiazol-2-ylidene]-3-(2-morpholin-4-ylethyl)thiourea

1-[3-[(2-fluorophenyl)methyl]-1,3-thiazol-2-ylidene]-3-(2-morpholin-4-ylethyl)thiourea (PubChem CID 9096831) has the molecular formula C17H21FN4OS2 and a molecular weight of 380.51 g/mol. Its IUPAC name is 1-[3-[(2-fluorophenyl)methyl]-1,3-thiazol-2-ylidene]-3-(2-morpholin-4-ylethyl)thiourea.

Molecular Properties

Compound Name1-[3-[(2-fluorophenyl)methyl]-1,3-thiazol-2-ylidene]-3-(2-morpholin-4-ylethyl)thiourea
PubChem CID9096831
Molecular FormulaC17H21FN4OS2
Molecular Weight380.51 g/mol
Exact Mass380.11
IUPAC Name1-[3-[(2-fluorophenyl)methyl]-1,3-thiazol-2-ylidene]-3-(2-morpholin-4-ylethyl)thiourea
SMILESFc1ccccc1Cn1ccsc1=NC(=S)NCCN1CCOCC1
InChIInChI=1S/C17H21FN4OS2/c18-15-4-2-1-3-14(15)13-22-9-12-25-17(22)20-16(24)19-5-6-21-7-10-23-11-8-21/h1-4,9,12H,5-8,10-11,13H2,(H,19,24)
InChIKeyVTFWSGGQCXHWBP-UHFFFAOYSA-N
XLogP1.84
TPSA41.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.51
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[(2-fluorophenyl)methyl]-2-methyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide
CID 111026670
N-[3-[(2-fluorophenyl)methyl]-1,3-thiazol-2-ylidene]oxane-4-carboxamide
CID 38273891
2-[(3-benzyl-1,3-thiazol-2-ylidene)carbamothioylamino]ethyl-dimethylazanium
CID 9098391
2-(cyclopropylmethylamino)-N-[3-[(2-fluorophenyl)methyl]-1,3-thiazol-2-ylidene]acetamide
CID 119822782
N-[3-[(2-fluorophenyl)methyl]-1,3-thiazol-2-ylidene]-3-(phenylcarbamoylamino)propanamide
CID 55388028
methyl 4-[[3-[(2-chlorophenyl)methyl]-1,3-thiazol-2-ylidene]carbamothioylamino]butanoate
CID 9054250
1-(2,6-difluorophenyl)-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]thiourea
CID 100749554
1-N-[2-(2-fluorophenyl)ethyl]-1-N'-(2-morpholin-4-ylethyl)cyclopropane-1,1-dicarboxamide
CID 108973603
2-[(4-bromophenyl)methylsulfonyl]-N-[3-[(2-fluorophenyl)methyl]-1,3-thiazol-2-ylidene]acetamide
CID 112827187
1-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-2-methyl-3-(2-morpholin-4-ylethyl)guanidine
CID 111053511
1-[2-(2-fluorophenyl)ethyl]-2-methyl-3-(4-morpholin-4-ylbutyl)guanidine
CID 111362299
N-[2-[[3-[(2-fluorophenyl)methyl]-1,3-thiazol-2-ylidene]amino]-2-oxoethyl]-3-methylbenzamide
CID 38274070

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(2-fluorophenyl)methyl]-1,3-thiazol-2-ylidene]-3-(2-morpholin-4-ylethyl)thiourea?
The IUPAC name of 1-[3-[(2-fluorophenyl)methyl]-1,3-thiazol-2-ylidene]-3-(2-morpholin-4-ylethyl)thiourea (CID 9096831) is 1-[3-[(2-fluorophenyl)methyl]-1,3-thiazol-2-ylidene]-3-(2-morpholin-4-ylethyl)thiourea.
What is the SMILES notation for 1-[3-[(2-fluorophenyl)methyl]-1,3-thiazol-2-ylidene]-3-(2-morpholin-4-ylethyl)thiourea?
The canonical SMILES for 1-[3-[(2-fluorophenyl)methyl]-1,3-thiazol-2-ylidene]-3-(2-morpholin-4-ylethyl)thiourea is Fc1ccccc1Cn1ccsc1=NC(=S)NCCN1CCOCC1.
What is the InChIKey of 1-[3-[(2-fluorophenyl)methyl]-1,3-thiazol-2-ylidene]-3-(2-morpholin-4-ylethyl)thiourea?
The InChIKey is VTFWSGGQCXHWBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21FN4OS2/c18-15-4-2-1-3-14(15)13-22-9-12-25-17(22)20-16(24)19-5-6-21-7-10-23-11-8-21/h1-4,9,12H,5-8,10-11,13H2,(H,19,24).
What are the key properties of 1-[3-[(2-fluorophenyl)methyl]-1,3-thiazol-2-ylidene]-3-(2-morpholin-4-ylethyl)thiourea?
1-[3-[(2-fluorophenyl)methyl]-1,3-thiazol-2-ylidene]-3-(2-morpholin-4-ylethyl)thiourea has a molecular weight of 380.51 g/mol, XLogP of 1.84, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(2-fluorophenyl)methyl]-1,3-thiazol-2-ylidene]-3-(2-morpholin-4-ylethyl)thiourea is sourced from PubChem (CID 9096831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).