3-(3-chloro-4-fluorophenyl)-1-[[4-(dimethylamino)phenyl]methyl]-1-ethylthiourea

C18H21ClFN3S — CID 8600203

IUPAC3-(3-chloro-4-fluorophenyl)-1-[[4-(dimethylamino)phenyl]methyl]-1-ethylthiourea
SMILESCCN(Cc1ccc(N(C)C)cc1)C(=S)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C18H21ClFN3S/c1-4-23(12-13-5-8-15(9-6-13)22(2)3)18(24)21-14-7-10-17(20)16(19)11-14/h5-11H,4,12H2,1-3H3,(H,21,24)
InChIKeyWTNXOMPBJNJHGP-UHFFFAOYSA-N
MW365.91 g/mol
LogP4.76
Rot. Bonds5

About 3-(3-chloro-4-fluorophenyl)-1-[[4-(dimethylamino)phenyl]methyl]-1-ethylthiourea

3-(3-chloro-4-fluorophenyl)-1-[[4-(dimethylamino)phenyl]methyl]-1-ethylthiourea (PubChem CID 8600203) has the molecular formula C18H21ClFN3S and a molecular weight of 365.91 g/mol. Its IUPAC name is 3-(3-chloro-4-fluorophenyl)-1-[[4-(dimethylamino)phenyl]methyl]-1-ethylthiourea.

Molecular Properties

Compound Name3-(3-chloro-4-fluorophenyl)-1-[[4-(dimethylamino)phenyl]methyl]-1-ethylthiourea
PubChem CID8600203
Molecular FormulaC18H21ClFN3S
Molecular Weight365.91 g/mol
Exact Mass365.11
IUPAC Name3-(3-chloro-4-fluorophenyl)-1-[[4-(dimethylamino)phenyl]methyl]-1-ethylthiourea
SMILESCCN(Cc1ccc(N(C)C)cc1)C(=S)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C18H21ClFN3S/c1-4-23(12-13-5-8-15(9-6-13)22(2)3)18(24)21-14-7-10-17(20)16(19)11-14/h5-11H,4,12H2,1-3H3,(H,21,24)
InChIKeyWTNXOMPBJNJHGP-UHFFFAOYSA-N
XLogP4.76
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.91
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-[[4-(dimethylamino)phenyl]methyl]-1-ethyl-3-(3-methylphenyl)thiourea
CID 8600195
1-[[4-(dimethylamino)phenyl]methyl]-1-ethyl-3-[4-(trifluoromethoxy)phenyl]thiourea
CID 8600211
3-(4-chlorophenyl)-1-ethyl-1-(pyridin-1-ium-4-ylmethyl)thiourea
CID 4558258
3-(3-chloro-4-fluorophenyl)-1-[(4-chlorophenyl)methyl]-1-(3-morpholin-4-ylpropyl)thiourea
CID 17370476
1-N'-benzyl-1-N-(3-chloro-4-fluorophenyl)-1-N'-ethylcyclopropane-1,1-dicarboxamide
CID 108976566
1-benzyl-3-(3-chloro-4-fluorophenyl)-1-[(2S)-1-thiophen-2-ylpropan-2-yl]thiourea
CID 8727597
1-benzyl-3-(3-chloro-4-fluorophenyl)-1-(1-phenylethyl)thiourea
CID 3247846
1-(3-chloro-4-fluorophenyl)-3-[4-(diethylamino)phenyl]urea
CID 108991877
2-(3-chloro-4-fluoroanilino)-N-[4-(dimethylamino)phenyl]acetamide
CID 109008699
1-benzyl-3-(4-bromophenyl)-1-[[4-(dimethylamino)phenyl]methyl]thiourea
CID 4294910
1-(3-chloro-4-fluorophenyl)-3-propylthiourea
CID 8618876
N-(3-chloro-4-fluorophenyl)-2-[4-(dimethylamino)pyridin-1-ium-1-yl]acetamide
CID 8865374

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-4-fluorophenyl)-1-[[4-(dimethylamino)phenyl]methyl]-1-ethylthiourea?
The IUPAC name of 3-(3-chloro-4-fluorophenyl)-1-[[4-(dimethylamino)phenyl]methyl]-1-ethylthiourea (CID 8600203) is 3-(3-chloro-4-fluorophenyl)-1-[[4-(dimethylamino)phenyl]methyl]-1-ethylthiourea.
What is the SMILES notation for 3-(3-chloro-4-fluorophenyl)-1-[[4-(dimethylamino)phenyl]methyl]-1-ethylthiourea?
The canonical SMILES for 3-(3-chloro-4-fluorophenyl)-1-[[4-(dimethylamino)phenyl]methyl]-1-ethylthiourea is CCN(Cc1ccc(N(C)C)cc1)C(=S)Nc1ccc(F)c(Cl)c1.
What is the InChIKey of 3-(3-chloro-4-fluorophenyl)-1-[[4-(dimethylamino)phenyl]methyl]-1-ethylthiourea?
The InChIKey is WTNXOMPBJNJHGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClFN3S/c1-4-23(12-13-5-8-15(9-6-13)22(2)3)18(24)21-14-7-10-17(20)16(19)11-14/h5-11H,4,12H2,1-3H3,(H,21,24).
What are the key properties of 3-(3-chloro-4-fluorophenyl)-1-[[4-(dimethylamino)phenyl]methyl]-1-ethylthiourea?
3-(3-chloro-4-fluorophenyl)-1-[[4-(dimethylamino)phenyl]methyl]-1-ethylthiourea has a molecular weight of 365.91 g/mol, XLogP of 4.76, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-4-fluorophenyl)-1-[[4-(dimethylamino)phenyl]methyl]-1-ethylthiourea is sourced from PubChem (CID 8600203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).