1-(3-fluoro-2-methylphenyl)-3-naphthalen-1-ylthiourea

C18H15FN2S — CID 977420

IUPAC1-(3-fluoro-2-methylphenyl)-3-naphthalen-1-ylthiourea
SMILESCc1c(F)cccc1NC(=S)Nc1cccc2ccccc12
InChIInChI=1S/C18H15FN2S/c1-12-15(19)9-5-10-16(12)20-18(22)21-17-11-4-7-13-6-2-3-8-14(13)17/h2-11H,1H3,(H2,20,21,22)
InChIKeySGMASGIADRSPJK-UHFFFAOYSA-N
MW310.40 g/mol
LogP5.10
Rot. Bonds2

About 1-(3-fluoro-2-methylphenyl)-3-naphthalen-1-ylthiourea

1-(3-fluoro-2-methylphenyl)-3-naphthalen-1-ylthiourea (PubChem CID 977420) has the molecular formula C18H15FN2S and a molecular weight of 310.40 g/mol. Its IUPAC name is 1-(3-fluoro-2-methylphenyl)-3-naphthalen-1-ylthiourea.

Molecular Properties

Compound Name1-(3-fluoro-2-methylphenyl)-3-naphthalen-1-ylthiourea
PubChem CID977420
Molecular FormulaC18H15FN2S
Molecular Weight310.40 g/mol
Exact Mass310.09
IUPAC Name1-(3-fluoro-2-methylphenyl)-3-naphthalen-1-ylthiourea
SMILESCc1c(F)cccc1NC(=S)Nc1cccc2ccccc12
InChIInChI=1S/C18H15FN2S/c1-12-15(19)9-5-10-16(12)20-18(22)21-17-11-4-7-13-6-2-3-8-14(13)17/h2-11H,1H3,(H2,20,21,22)
InChIKeySGMASGIADRSPJK-UHFFFAOYSA-N
XLogP5.10
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500310.40
LogP ≤ 55.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(2-chlorophenyl)-3-(3-fluoro-2-methylphenyl)thiourea
CID 53364910
1-naphthalen-1-yl-3-(2,3,5,6-tetrafluorophenyl)thiourea
CID 17298792
1-(3-fluoro-2-methylphenyl)-3-(4-fluorophenyl)thiourea
CID 53488526
1-(3-chloro-2-fluorophenyl)-3-(3-fluoro-2-methylphenyl)thiourea
CID 53364922
1-(4-chlorophenyl)-3-(3-fluoro-2-methylphenyl)thiourea
CID 53364912
1-(2-fluoro-5-methylphenyl)-3-(3-fluoro-2-methylphenyl)thiourea
CID 53364863
1-naphthalen-1-yl-3-phenylthiourea
CID 828128
1-[(E)-(2,3-difluorophenyl)methylideneamino]-3-naphthalen-1-ylthiourea
CID 127026747
3-fluoro-2-methyl-N-(naphthalen-1-ylmethyl)aniline
CID 63453833
1-(4-chloro-2-methylphenyl)-3-(3-fluoro-2-methylphenyl)thiourea
CID 46924089
1-(4,6-dimethyl-2-pyridinyl)-3-naphthalen-1-ylthiourea
CID 971924
1-[4-(dimethylamino)phenyl]-3-(3-fluoro-2-methylphenyl)thiourea
CID 53488520

Frequently Asked Questions

What is the IUPAC name of 1-(3-fluoro-2-methylphenyl)-3-naphthalen-1-ylthiourea?
The IUPAC name of 1-(3-fluoro-2-methylphenyl)-3-naphthalen-1-ylthiourea (CID 977420) is 1-(3-fluoro-2-methylphenyl)-3-naphthalen-1-ylthiourea.
What is the SMILES notation for 1-(3-fluoro-2-methylphenyl)-3-naphthalen-1-ylthiourea?
The canonical SMILES for 1-(3-fluoro-2-methylphenyl)-3-naphthalen-1-ylthiourea is Cc1c(F)cccc1NC(=S)Nc1cccc2ccccc12.
What is the InChIKey of 1-(3-fluoro-2-methylphenyl)-3-naphthalen-1-ylthiourea?
The InChIKey is SGMASGIADRSPJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15FN2S/c1-12-15(19)9-5-10-16(12)20-18(22)21-17-11-4-7-13-6-2-3-8-14(13)17/h2-11H,1H3,(H2,20,21,22).
What are the key properties of 1-(3-fluoro-2-methylphenyl)-3-naphthalen-1-ylthiourea?
1-(3-fluoro-2-methylphenyl)-3-naphthalen-1-ylthiourea has a molecular weight of 310.40 g/mol, XLogP of 5.10, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluoro-2-methylphenyl)-3-naphthalen-1-ylthiourea is sourced from PubChem (CID 977420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).