3-(4-chlorophenyl)-1-ethyl-1-(pyridin-1-ium-4-ylmethyl)thiourea

C15H17ClN3S+ — CID 4558258

IUPAC3-(4-chlorophenyl)-1-ethyl-1-(pyridin-1-ium-4-ylmethyl)thiourea
SMILESCCN(Cc1cc[nH+]cc1)C(=S)Nc1ccc(Cl)cc1
InChIInChI=1S/C15H16ClN3S/c1-2-19(11-12-7-9-17-10-8-12)15(20)18-14-5-3-13(16)4-6-14/h3-10H,2,11H2,1H3,(H,18,20)/p+1
InChIKeyXJTNJSDPZYNPNX-UHFFFAOYSA-O
MW306.84 g/mol
LogP3.37
Rot. Bonds4

About 3-(4-chlorophenyl)-1-ethyl-1-(pyridin-1-ium-4-ylmethyl)thiourea

3-(4-chlorophenyl)-1-ethyl-1-(pyridin-1-ium-4-ylmethyl)thiourea (PubChem CID 4558258) has the molecular formula C15H17ClN3S+ and a molecular weight of 306.84 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-1-ethyl-1-(pyridin-1-ium-4-ylmethyl)thiourea.

Molecular Properties

Compound Name3-(4-chlorophenyl)-1-ethyl-1-(pyridin-1-ium-4-ylmethyl)thiourea
PubChem CID4558258
Molecular FormulaC15H17ClN3S+
Molecular Weight306.84 g/mol
Exact Mass306.08
IUPAC Name3-(4-chlorophenyl)-1-ethyl-1-(pyridin-1-ium-4-ylmethyl)thiourea
SMILESCCN(Cc1cc[nH+]cc1)C(=S)Nc1ccc(Cl)cc1
InChIInChI=1S/C15H16ClN3S/c1-2-19(11-12-7-9-17-10-8-12)15(20)18-14-5-3-13(16)4-6-14/h3-10H,2,11H2,1H3,(H,18,20)/p+1
InChIKeyXJTNJSDPZYNPNX-UHFFFAOYSA-O
XLogP3.37
TPSA29.41 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.84
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-benzyl-1-ethyl-3-phenylthiourea
CID 3561753
3-(4-chlorophenyl)-1,1-bis[(4-methoxyphenyl)methyl]thiourea
CID 4161356
1-benzyl-3-(4-chlorophenyl)-1-(2-methylpropyl)thiourea
CID 3380711
3-(3-chloro-4-fluorophenyl)-1-[[4-(dimethylamino)phenyl]methyl]-1-ethylthiourea
CID 8600203
1-benzyl-3-(4-chlorophenyl)-1-(2-methoxyethyl)thiourea
CID 2521922
3-(4-chlorophenyl)-1,1-bis(2-methylpropyl)thiourea
CID 2386179
3-(4-chlorophenyl)-1-[(4-methoxyphenyl)methyl]-1-[(4-propan-2-ylphenyl)methyl]thiourea
CID 4173822
3-(4-chlorophenyl)-1-ethyl-1-(ethylamino)thiourea
CID 134095480
1-[(4-chlorophenyl)methyl]-1-methyl-3-(4-methylphenyl)thiourea
CID 8682387
3-(4-chlorophenyl)-1-ethyl-1-(pyridin-4-ylmethyl)urea
CID 17180082
3-(4-chlorophenyl)-1,1-dimethylthiourea;hydroiodide
CID 118931463
1-[(4-tert-butylphenyl)methyl]-3-(4-chlorophenyl)-1-methylthiourea
CID 8769838

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-1-ethyl-1-(pyridin-1-ium-4-ylmethyl)thiourea?
The IUPAC name of 3-(4-chlorophenyl)-1-ethyl-1-(pyridin-1-ium-4-ylmethyl)thiourea (CID 4558258) is 3-(4-chlorophenyl)-1-ethyl-1-(pyridin-1-ium-4-ylmethyl)thiourea.
What is the SMILES notation for 3-(4-chlorophenyl)-1-ethyl-1-(pyridin-1-ium-4-ylmethyl)thiourea?
The canonical SMILES for 3-(4-chlorophenyl)-1-ethyl-1-(pyridin-1-ium-4-ylmethyl)thiourea is CCN(Cc1cc[nH+]cc1)C(=S)Nc1ccc(Cl)cc1.
What is the InChIKey of 3-(4-chlorophenyl)-1-ethyl-1-(pyridin-1-ium-4-ylmethyl)thiourea?
The InChIKey is XJTNJSDPZYNPNX-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H16ClN3S/c1-2-19(11-12-7-9-17-10-8-12)15(20)18-14-5-3-13(16)4-6-14/h3-10H,2,11H2,1H3,(H,18,20)/p+1.
What are the key properties of 3-(4-chlorophenyl)-1-ethyl-1-(pyridin-1-ium-4-ylmethyl)thiourea?
3-(4-chlorophenyl)-1-ethyl-1-(pyridin-1-ium-4-ylmethyl)thiourea has a molecular weight of 306.84 g/mol, XLogP of 3.37, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-1-ethyl-1-(pyridin-1-ium-4-ylmethyl)thiourea is sourced from PubChem (CID 4558258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).