1-[2-(dimethylamino)-2-phenylethyl]-3-(3-fluoro-4-methylphenyl)thiourea

C18H22FN3S — CID 24501843

IUPAC1-[2-(dimethylamino)-2-phenylethyl]-3-(3-fluoro-4-methylphenyl)thiourea
SMILESCc1ccc(NC(=S)NCC(c2ccccc2)N(C)C)cc1F
InChIInChI=1S/C18H22FN3S/c1-13-9-10-15(11-16(13)19)21-18(23)20-12-17(22(2)3)14-7-5-4-6-8-14/h4-11,17H,12H2,1-3H3,(H2,20,21,23)
InChIKeyMDVBZOAEDYEFMR-UHFFFAOYSA-N
MW331.46 g/mol
LogP3.72
Rot. Bonds5

About 1-[2-(dimethylamino)-2-phenylethyl]-3-(3-fluoro-4-methylphenyl)thiourea

1-[2-(dimethylamino)-2-phenylethyl]-3-(3-fluoro-4-methylphenyl)thiourea (PubChem CID 24501843) has the molecular formula C18H22FN3S and a molecular weight of 331.46 g/mol. Its IUPAC name is 1-[2-(dimethylamino)-2-phenylethyl]-3-(3-fluoro-4-methylphenyl)thiourea.

Molecular Properties

Compound Name1-[2-(dimethylamino)-2-phenylethyl]-3-(3-fluoro-4-methylphenyl)thiourea
PubChem CID24501843
Molecular FormulaC18H22FN3S
Molecular Weight331.46 g/mol
Exact Mass331.15
IUPAC Name1-[2-(dimethylamino)-2-phenylethyl]-3-(3-fluoro-4-methylphenyl)thiourea
SMILESCc1ccc(NC(=S)NCC(c2ccccc2)N(C)C)cc1F
InChIInChI=1S/C18H22FN3S/c1-13-9-10-15(11-16(13)19)21-18(23)20-12-17(22(2)3)14-7-5-4-6-8-14/h4-11,17H,12H2,1-3H3,(H2,20,21,23)
InChIKeyMDVBZOAEDYEFMR-UHFFFAOYSA-N
XLogP3.72
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.46
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(difluoromethylsulfanyl)phenyl]-3-[(2R)-2-(dimethylamino)-2-phenylethyl]thiourea
CID 7853719
1-[(2R)-2-(dimethylamino)-2-phenylethyl]-3-(4-ethoxyphenyl)thiourea
CID 7943967
1-(3-chloro-4-fluorophenyl)-3-[2-(dimethylamino)-2-(4-ethoxyphenyl)ethyl]thiourea
CID 21008720
1-[(2R)-2-(dimethylamino)-2-thiophen-2-ylethyl]-3-(3,4-dimethylphenyl)thiourea
CID 7945296
1-[(2R)-2-(dimethylamino)-2-(furan-2-yl)ethyl]-3-(3,4-dimethylphenyl)thiourea
CID 7945101
1-[[2-(diethylaminomethyl)phenyl]methyl]-3-(3-fluoro-4-methylphenyl)thiourea
CID 8560143
1-(3-fluoro-4-methylphenyl)-3-[(1-phenyltetrazol-5-yl)methyl]thiourea
CID 167821116
N-(3-fluoro-4-methylphenyl)-2,2-diphenylacetamide
CID 676006
1-(3-fluoro-4-methylphenyl)-3-(1-phenylethyl)urea
CID 17087618
[(1S)-2-[(3-chloro-4-fluorophenyl)carbamothioylamino]-1-phenylethyl]-dimethylazanium
CID 8742807
1-(3,4-dichlorophenyl)-3-(3-fluoro-4-methylphenyl)thiourea
CID 17383573
1-[(2R)-2-(dimethylamino)-2-phenylethyl]-3-prop-2-enylthiourea
CID 8742724

Frequently Asked Questions

What is the IUPAC name of 1-[2-(dimethylamino)-2-phenylethyl]-3-(3-fluoro-4-methylphenyl)thiourea?
The IUPAC name of 1-[2-(dimethylamino)-2-phenylethyl]-3-(3-fluoro-4-methylphenyl)thiourea (CID 24501843) is 1-[2-(dimethylamino)-2-phenylethyl]-3-(3-fluoro-4-methylphenyl)thiourea.
What is the SMILES notation for 1-[2-(dimethylamino)-2-phenylethyl]-3-(3-fluoro-4-methylphenyl)thiourea?
The canonical SMILES for 1-[2-(dimethylamino)-2-phenylethyl]-3-(3-fluoro-4-methylphenyl)thiourea is Cc1ccc(NC(=S)NCC(c2ccccc2)N(C)C)cc1F.
What is the InChIKey of 1-[2-(dimethylamino)-2-phenylethyl]-3-(3-fluoro-4-methylphenyl)thiourea?
The InChIKey is MDVBZOAEDYEFMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22FN3S/c1-13-9-10-15(11-16(13)19)21-18(23)20-12-17(22(2)3)14-7-5-4-6-8-14/h4-11,17H,12H2,1-3H3,(H2,20,21,23).
What are the key properties of 1-[2-(dimethylamino)-2-phenylethyl]-3-(3-fluoro-4-methylphenyl)thiourea?
1-[2-(dimethylamino)-2-phenylethyl]-3-(3-fluoro-4-methylphenyl)thiourea has a molecular weight of 331.46 g/mol, XLogP of 3.72, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(dimethylamino)-2-phenylethyl]-3-(3-fluoro-4-methylphenyl)thiourea is sourced from PubChem (CID 24501843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).