3-(4-chloro-2-methoxyphenyl)-1-[2-(dimethylamino)ethyl]-1-(1-pyridin-4-ylethyl)thiourea

C19H25ClN4OS — CID 3414268

IUPAC3-(4-chloro-2-methoxyphenyl)-1-[2-(dimethylamino)ethyl]-1-(1-pyridin-4-ylethyl)thiourea
SMILESCOc1cc(Cl)ccc1NC(=S)N(CCN(C)C)C(C)c1ccncc1
InChIInChI=1S/C19H25ClN4OS/c1-14(15-7-9-21-10-8-15)24(12-11-23(2)3)19(26)22-17-6-5-16(20)13-18(17)25-4/h5-10,13-14H,11-12H2,1-4H3,(H,22,26)
InChIKeyUVRCWCFPXQGDHD-UHFFFAOYSA-N
MW392.96 g/mol
LogP4.07
Rot. Bonds7

About 3-(4-chloro-2-methoxyphenyl)-1-[2-(dimethylamino)ethyl]-1-(1-pyridin-4-ylethyl)thiourea

3-(4-chloro-2-methoxyphenyl)-1-[2-(dimethylamino)ethyl]-1-(1-pyridin-4-ylethyl)thiourea (PubChem CID 3414268) has the molecular formula C19H25ClN4OS and a molecular weight of 392.96 g/mol. Its IUPAC name is 3-(4-chloro-2-methoxyphenyl)-1-[2-(dimethylamino)ethyl]-1-(1-pyridin-4-ylethyl)thiourea.

Molecular Properties

Compound Name3-(4-chloro-2-methoxyphenyl)-1-[2-(dimethylamino)ethyl]-1-(1-pyridin-4-ylethyl)thiourea
PubChem CID3414268
Molecular FormulaC19H25ClN4OS
Molecular Weight392.96 g/mol
Exact Mass392.14
IUPAC Name3-(4-chloro-2-methoxyphenyl)-1-[2-(dimethylamino)ethyl]-1-(1-pyridin-4-ylethyl)thiourea
SMILESCOc1cc(Cl)ccc1NC(=S)N(CCN(C)C)C(C)c1ccncc1
InChIInChI=1S/C19H25ClN4OS/c1-14(15-7-9-21-10-8-15)24(12-11-23(2)3)19(26)22-17-6-5-16(20)13-18(17)25-4/h5-10,13-14H,11-12H2,1-4H3,(H,22,26)
InChIKeyUVRCWCFPXQGDHD-UHFFFAOYSA-N
XLogP4.07
TPSA40.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.96
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-2-methoxyphenyl)-1-[2-(dimethylamino)ethyl]-1-(1-pyridin-4-ylethyl)thiourea?
The IUPAC name of 3-(4-chloro-2-methoxyphenyl)-1-[2-(dimethylamino)ethyl]-1-(1-pyridin-4-ylethyl)thiourea (CID 3414268) is 3-(4-chloro-2-methoxyphenyl)-1-[2-(dimethylamino)ethyl]-1-(1-pyridin-4-ylethyl)thiourea.
What is the SMILES notation for 3-(4-chloro-2-methoxyphenyl)-1-[2-(dimethylamino)ethyl]-1-(1-pyridin-4-ylethyl)thiourea?
The canonical SMILES for 3-(4-chloro-2-methoxyphenyl)-1-[2-(dimethylamino)ethyl]-1-(1-pyridin-4-ylethyl)thiourea is COc1cc(Cl)ccc1NC(=S)N(CCN(C)C)C(C)c1ccncc1.
What is the InChIKey of 3-(4-chloro-2-methoxyphenyl)-1-[2-(dimethylamino)ethyl]-1-(1-pyridin-4-ylethyl)thiourea?
The InChIKey is UVRCWCFPXQGDHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25ClN4OS/c1-14(15-7-9-21-10-8-15)24(12-11-23(2)3)19(26)22-17-6-5-16(20)13-18(17)25-4/h5-10,13-14H,11-12H2,1-4H3,(H,22,26).
What are the key properties of 3-(4-chloro-2-methoxyphenyl)-1-[2-(dimethylamino)ethyl]-1-(1-pyridin-4-ylethyl)thiourea?
3-(4-chloro-2-methoxyphenyl)-1-[2-(dimethylamino)ethyl]-1-(1-pyridin-4-ylethyl)thiourea has a molecular weight of 392.96 g/mol, XLogP of 4.07, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-2-methoxyphenyl)-1-[2-(dimethylamino)ethyl]-1-(1-pyridin-4-ylethyl)thiourea is sourced from PubChem (CID 3414268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).