1-[3-[(2-fluorophenyl)methyl]-1,3-thiazol-2-ylidene]-3-(3-methylsulfanylpropyl)thiourea

C15H18FN3S3 — CID 9096846

IUPAC1-[3-[(2-fluorophenyl)methyl]-1,3-thiazol-2-ylidene]-3-(3-methylsulfanylpropyl)thiourea
SMILESCSCCCNC(=S)N=c1sccn1Cc1ccccc1F
InChIInChI=1S/C15H18FN3S3/c1-21-9-4-7-17-14(20)18-15-19(8-10-22-15)11-12-5-2-3-6-13(12)16/h2-3,5-6,8,10H,4,7,9,11H2,1H3,(H,17,20)
InChIKeyVRRNLWCDTRTRBP-UHFFFAOYSA-N
MW355.53 g/mol
LogP3.27
Rot. Bonds6

About 1-[3-[(2-fluorophenyl)methyl]-1,3-thiazol-2-ylidene]-3-(3-methylsulfanylpropyl)thiourea

1-[3-[(2-fluorophenyl)methyl]-1,3-thiazol-2-ylidene]-3-(3-methylsulfanylpropyl)thiourea (PubChem CID 9096846) has the molecular formula C15H18FN3S3 and a molecular weight of 355.53 g/mol. Its IUPAC name is 1-[3-[(2-fluorophenyl)methyl]-1,3-thiazol-2-ylidene]-3-(3-methylsulfanylpropyl)thiourea.

Molecular Properties

Compound Name1-[3-[(2-fluorophenyl)methyl]-1,3-thiazol-2-ylidene]-3-(3-methylsulfanylpropyl)thiourea
PubChem CID9096846
Molecular FormulaC15H18FN3S3
Molecular Weight355.53 g/mol
Exact Mass355.06
IUPAC Name1-[3-[(2-fluorophenyl)methyl]-1,3-thiazol-2-ylidene]-3-(3-methylsulfanylpropyl)thiourea
SMILESCSCCCNC(=S)N=c1sccn1Cc1ccccc1F
InChIInChI=1S/C15H18FN3S3/c1-21-9-4-7-17-14(20)18-15-19(8-10-22-15)11-12-5-2-3-6-13(12)16/h2-3,5-6,8,10H,4,7,9,11H2,1H3,(H,17,20)
InChIKeyVRRNLWCDTRTRBP-UHFFFAOYSA-N
XLogP3.27
TPSA29.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.53
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[3-[(2-fluorophenyl)methyl]-1,3-thiazol-2-ylidene]-3-(2-morpholin-4-ylethyl)thiourea
CID 9096831
1-(2-methoxyethyl)-3-[3-(naphthalen-1-ylmethyl)-1,3-thiazol-2-ylidene]thiourea
CID 9098371
2-[(3-benzyl-1,3-thiazol-2-ylidene)carbamothioylamino]ethyl-dimethylazanium
CID 9098391
N-[3-[(2-fluorophenyl)methyl]-1,3-thiazol-2-ylidene]-3-(phenylcarbamoylamino)propanamide
CID 55388028
1-[(2-fluorophenyl)methyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine;hydroiodide
CID 111626539
1-[2-(2-fluorophenyl)ethyl]-2-methyl-3-(3-methylsulfanylpropyl)guanidine
CID 111785925
N-[2-[[3-[(2-fluorophenyl)methyl]-1,3-thiazol-2-ylidene]amino]-2-oxoethyl]-3-methylbenzamide
CID 38274070
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]-4-methyl-3-sulfamoylbenzamide
CID 78845259
N-[3-[(2-fluorophenyl)methyl]-1,3-thiazol-2-ylidene]furan-3-carboxamide
CID 38274326
N-[3-[(2-fluorophenyl)methyl]-1,3-thiazol-2-ylidene]-2-pyrazol-1-ylpropanamide
CID 134048931
N-[3-[(2-fluorophenyl)methyl]-1,3-thiazol-2-ylidene]-2,6-dimethylpyrimidine-4-carboxamide
CID 75477442

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(2-fluorophenyl)methyl]-1,3-thiazol-2-ylidene]-3-(3-methylsulfanylpropyl)thiourea?
The IUPAC name of 1-[3-[(2-fluorophenyl)methyl]-1,3-thiazol-2-ylidene]-3-(3-methylsulfanylpropyl)thiourea (CID 9096846) is 1-[3-[(2-fluorophenyl)methyl]-1,3-thiazol-2-ylidene]-3-(3-methylsulfanylpropyl)thiourea.
What is the SMILES notation for 1-[3-[(2-fluorophenyl)methyl]-1,3-thiazol-2-ylidene]-3-(3-methylsulfanylpropyl)thiourea?
The canonical SMILES for 1-[3-[(2-fluorophenyl)methyl]-1,3-thiazol-2-ylidene]-3-(3-methylsulfanylpropyl)thiourea is CSCCCNC(=S)N=c1sccn1Cc1ccccc1F.
What is the InChIKey of 1-[3-[(2-fluorophenyl)methyl]-1,3-thiazol-2-ylidene]-3-(3-methylsulfanylpropyl)thiourea?
The InChIKey is VRRNLWCDTRTRBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18FN3S3/c1-21-9-4-7-17-14(20)18-15-19(8-10-22-15)11-12-5-2-3-6-13(12)16/h2-3,5-6,8,10H,4,7,9,11H2,1H3,(H,17,20).
What are the key properties of 1-[3-[(2-fluorophenyl)methyl]-1,3-thiazol-2-ylidene]-3-(3-methylsulfanylpropyl)thiourea?
1-[3-[(2-fluorophenyl)methyl]-1,3-thiazol-2-ylidene]-3-(3-methylsulfanylpropyl)thiourea has a molecular weight of 355.53 g/mol, XLogP of 3.27, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(2-fluorophenyl)methyl]-1,3-thiazol-2-ylidene]-3-(3-methylsulfanylpropyl)thiourea is sourced from PubChem (CID 9096846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).