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

C16H18FN3S — CID 53488520

IUPAC1-[4-(dimethylamino)phenyl]-3-(3-fluoro-2-methylphenyl)thiourea
SMILESCc1c(F)cccc1NC(=S)Nc1ccc(N(C)C)cc1
InChIInChI=1S/C16H18FN3S/c1-11-14(17)5-4-6-15(11)19-16(21)18-12-7-9-13(10-8-12)20(2)3/h4-10H,1-3H3,(H2,18,19,21)
InChIKeyFLEIPMBSBNTNRU-UHFFFAOYSA-N
MW303.41 g/mol
LogP4.01
Rot. Bonds3

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

1-[4-(dimethylamino)phenyl]-3-(3-fluoro-2-methylphenyl)thiourea (PubChem CID 53488520) has the molecular formula C16H18FN3S and a molecular weight of 303.41 g/mol. Its IUPAC name is 1-[4-(dimethylamino)phenyl]-3-(3-fluoro-2-methylphenyl)thiourea.

Molecular Properties

Compound Name1-[4-(dimethylamino)phenyl]-3-(3-fluoro-2-methylphenyl)thiourea
PubChem CID53488520
Molecular FormulaC16H18FN3S
Molecular Weight303.41 g/mol
Exact Mass303.12
IUPAC Name1-[4-(dimethylamino)phenyl]-3-(3-fluoro-2-methylphenyl)thiourea
SMILESCc1c(F)cccc1NC(=S)Nc1ccc(N(C)C)cc1
InChIInChI=1S/C16H18FN3S/c1-11-14(17)5-4-6-15(11)19-16(21)18-12-7-9-13(10-8-12)20(2)3/h4-10H,1-3H3,(H2,18,19,21)
InChIKeyFLEIPMBSBNTNRU-UHFFFAOYSA-N
XLogP4.01
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.41
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-(3-fluoro-2-methylphenyl)-3-(4-fluorophenyl)thiourea
CID 53488526
1-(4-chlorophenyl)-3-(3-fluoro-2-methylphenyl)thiourea
CID 53364912
1-(3-fluoro-2-methylphenyl)-3-(3-methylsulfanylphenyl)thiourea
CID 53364887
1-(3-fluoro-2-methylphenyl)-3-(4-phenylmethoxyphenyl)thiourea
CID 53364886
1-(2-chlorophenyl)-3-(3-fluoro-2-methylphenyl)thiourea
CID 53364910
1-(3-chloro-2-fluorophenyl)-3-(3-fluoro-2-methylphenyl)thiourea
CID 53364922
1-(2-fluoro-5-methylphenyl)-3-(3-fluoro-2-methylphenyl)thiourea
CID 53364863
1-(3-fluoro-2-methylphenyl)-3-naphthalen-1-ylthiourea
CID 977420
1-(4-chloro-2-methylphenyl)-3-(3-fluoro-2-methylphenyl)thiourea
CID 46924089
1-[4-(dimethylamino)phenyl]-3-(3-methylsulfanylphenyl)thiourea
CID 53489024
1-(2,3-dimethylphenyl)-3-[4-[ethyl(2-hydroxyethyl)amino]phenyl]thiourea
CID 23765164
N-[4-(dimethylamino)phenyl]-N'-(2-fluorophenyl)propanediamide
CID 108954767

Frequently Asked Questions

What is the IUPAC name of 1-[4-(dimethylamino)phenyl]-3-(3-fluoro-2-methylphenyl)thiourea?
The IUPAC name of 1-[4-(dimethylamino)phenyl]-3-(3-fluoro-2-methylphenyl)thiourea (CID 53488520) is 1-[4-(dimethylamino)phenyl]-3-(3-fluoro-2-methylphenyl)thiourea.
What is the SMILES notation for 1-[4-(dimethylamino)phenyl]-3-(3-fluoro-2-methylphenyl)thiourea?
The canonical SMILES for 1-[4-(dimethylamino)phenyl]-3-(3-fluoro-2-methylphenyl)thiourea is Cc1c(F)cccc1NC(=S)Nc1ccc(N(C)C)cc1.
What is the InChIKey of 1-[4-(dimethylamino)phenyl]-3-(3-fluoro-2-methylphenyl)thiourea?
The InChIKey is FLEIPMBSBNTNRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FN3S/c1-11-14(17)5-4-6-15(11)19-16(21)18-12-7-9-13(10-8-12)20(2)3/h4-10H,1-3H3,(H2,18,19,21).
What are the key properties of 1-[4-(dimethylamino)phenyl]-3-(3-fluoro-2-methylphenyl)thiourea?
1-[4-(dimethylamino)phenyl]-3-(3-fluoro-2-methylphenyl)thiourea has a molecular weight of 303.41 g/mol, XLogP of 4.01, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(dimethylamino)phenyl]-3-(3-fluoro-2-methylphenyl)thiourea is sourced from PubChem (CID 53488520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).