1-(3-chloro-2-pyridinyl)-3-[2-(2,6-dimethoxyphenyl)ethyl]thiourea

C16H18ClN3O2S — CID 19703713

IUPAC1-(3-chloro-2-pyridinyl)-3-[2-(2,6-dimethoxyphenyl)ethyl]thiourea
SMILESCOc1cccc(OC)c1CCNC(=S)Nc1ncccc1Cl
InChIInChI=1S/C16H18ClN3O2S/c1-21-13-6-3-7-14(22-2)11(13)8-10-19-16(23)20-15-12(17)5-4-9-18-15/h3-7,9H,8,10H2,1-2H3,(H2,18,19,20,23)
InChIKeyJAPFUCHKBSOUCU-UHFFFAOYSA-N
MW351.86 g/mol
LogP3.28
Rot. Bonds6

About 1-(3-chloro-2-pyridinyl)-3-[2-(2,6-dimethoxyphenyl)ethyl]thiourea

1-(3-chloro-2-pyridinyl)-3-[2-(2,6-dimethoxyphenyl)ethyl]thiourea (PubChem CID 19703713) has the molecular formula C16H18ClN3O2S and a molecular weight of 351.86 g/mol. Its IUPAC name is 1-(3-chloro-2-pyridinyl)-3-[2-(2,6-dimethoxyphenyl)ethyl]thiourea.

Molecular Properties

Compound Name1-(3-chloro-2-pyridinyl)-3-[2-(2,6-dimethoxyphenyl)ethyl]thiourea
PubChem CID19703713
Molecular FormulaC16H18ClN3O2S
Molecular Weight351.86 g/mol
Exact Mass351.08
IUPAC Name1-(3-chloro-2-pyridinyl)-3-[2-(2,6-dimethoxyphenyl)ethyl]thiourea
SMILESCOc1cccc(OC)c1CCNC(=S)Nc1ncccc1Cl
InChIInChI=1S/C16H18ClN3O2S/c1-21-13-6-3-7-14(22-2)11(13)8-10-19-16(23)20-15-12(17)5-4-9-18-15/h3-7,9H,8,10H2,1-2H3,(H2,18,19,20,23)
InChIKeyJAPFUCHKBSOUCU-UHFFFAOYSA-N
XLogP3.28
TPSA55.41 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.86
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[(2-chlorophenyl)methyl]-3-(3-methoxy-2-pyridinyl)thiourea
CID 100607030
1-(3-chloropyrazin-2-yl)-3-[2-(2,6-dichlorophenyl)ethyl]thiourea
CID 19704024
1-[2-(2,6-dichlorophenyl)ethyl]-3-[3-(trifluoromethyl)-2-pyridinyl]thiourea
CID 19703483
1-(3-methoxy-2-pyridinyl)-3-(3-naphthalen-1-ylpropyl)thiourea
CID 100757431
1-(3-chloro-2-pyridinyl)-3-[2-(2,3,4-trifluorophenyl)ethyl]thiourea
CID 22923258
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(3-methyl-2-pyridinyl)thiourea
CID 19685990
1-[2-(2-fluoro-6-methoxyphenyl)ethyl]-3-(1H-imidazol-2-yl)thiourea
CID 19703263
1-(3,4-dichlorophenyl)-3-[2-(2,3-dimethoxyphenyl)ethyl]thiourea
CID 3672215
ethyl N-[(3-chloro-2-pyridinyl)carbamothioyl]carbamate
CID 154638035
1-(3-bromo-2-pyridinyl)-3-[2-(4-methoxyphenyl)ethyl]thiourea
CID 19703420
1-(3-methoxy-2-pyridinyl)-3-[(2,3,4-trimethoxyphenyl)methyl]thiourea
CID 100667189
1-[2-(2,4-dimethoxyphenyl)ethyl]-3-(3-ethyl-2-pyridinyl)thiourea
CID 19703519

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-2-pyridinyl)-3-[2-(2,6-dimethoxyphenyl)ethyl]thiourea?
The IUPAC name of 1-(3-chloro-2-pyridinyl)-3-[2-(2,6-dimethoxyphenyl)ethyl]thiourea (CID 19703713) is 1-(3-chloro-2-pyridinyl)-3-[2-(2,6-dimethoxyphenyl)ethyl]thiourea.
What is the SMILES notation for 1-(3-chloro-2-pyridinyl)-3-[2-(2,6-dimethoxyphenyl)ethyl]thiourea?
The canonical SMILES for 1-(3-chloro-2-pyridinyl)-3-[2-(2,6-dimethoxyphenyl)ethyl]thiourea is COc1cccc(OC)c1CCNC(=S)Nc1ncccc1Cl.
What is the InChIKey of 1-(3-chloro-2-pyridinyl)-3-[2-(2,6-dimethoxyphenyl)ethyl]thiourea?
The InChIKey is JAPFUCHKBSOUCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClN3O2S/c1-21-13-6-3-7-14(22-2)11(13)8-10-19-16(23)20-15-12(17)5-4-9-18-15/h3-7,9H,8,10H2,1-2H3,(H2,18,19,20,23).
What are the key properties of 1-(3-chloro-2-pyridinyl)-3-[2-(2,6-dimethoxyphenyl)ethyl]thiourea?
1-(3-chloro-2-pyridinyl)-3-[2-(2,6-dimethoxyphenyl)ethyl]thiourea has a molecular weight of 351.86 g/mol, XLogP of 3.28, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-2-pyridinyl)-3-[2-(2,6-dimethoxyphenyl)ethyl]thiourea is sourced from PubChem (CID 19703713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).