1-(5-chloro-2-methoxyphenyl)-3-(5-chloro-2-pyridinyl)thiourea

C13H11Cl2N3OS — CID 970958

IUPAC1-(5-chloro-2-methoxyphenyl)-3-(5-chloro-2-pyridinyl)thiourea
SMILESCOc1ccc(Cl)cc1NC(=S)Nc1ccc(Cl)cn1
InChIInChI=1S/C13H11Cl2N3OS/c1-19-11-4-2-8(14)6-10(11)17-13(20)18-12-5-3-9(15)7-16-12/h2-7H,1H3,(H2,16,17,18,20)
InChIKeyMQIHFVYPNFRVHC-UHFFFAOYSA-N
MW328.22 g/mol
LogP4.21
Rot. Bonds3

About 1-(5-chloro-2-methoxyphenyl)-3-(5-chloro-2-pyridinyl)thiourea

1-(5-chloro-2-methoxyphenyl)-3-(5-chloro-2-pyridinyl)thiourea (PubChem CID 970958) has the molecular formula C13H11Cl2N3OS and a molecular weight of 328.22 g/mol. Its IUPAC name is 1-(5-chloro-2-methoxyphenyl)-3-(5-chloro-2-pyridinyl)thiourea.

Molecular Properties

Compound Name1-(5-chloro-2-methoxyphenyl)-3-(5-chloro-2-pyridinyl)thiourea
PubChem CID970958
Molecular FormulaC13H11Cl2N3OS
Molecular Weight328.22 g/mol
Exact Mass327.00
IUPAC Name1-(5-chloro-2-methoxyphenyl)-3-(5-chloro-2-pyridinyl)thiourea
SMILESCOc1ccc(Cl)cc1NC(=S)Nc1ccc(Cl)cn1
InChIInChI=1S/C13H11Cl2N3OS/c1-19-11-4-2-8(14)6-10(11)17-13(20)18-12-5-3-9(15)7-16-12/h2-7H,1H3,(H2,16,17,18,20)
InChIKeyMQIHFVYPNFRVHC-UHFFFAOYSA-N
XLogP4.21
TPSA46.18 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.22
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(4-Methoxyphenyl)-N'-(2-pyridinyl)thiourea
CID 686300
1-(5-Chloro-2-methoxyphenyl)-3-pyrazin-2-ylurea
CID 3427828
1-(5-Chloro-2-methoxyphenyl)-3-(pyridin-3-ylmethyl)urea
CID 970515
1-(5-Chloro-2-methoxyphenyl)-3-(pyridin-3-ylmethyl)thiourea
CID 971862
N-(5-chloro-2-methoxyphenyl)-4-(2-pyridinyl)-1-piperazinecarbothioamide
CID 2954681
5-chloro-2-N-(2-methoxyphenyl)-4-N-methylpyrimidine-2,4-diamine
CID 70099013
1-(2,4-Dimethoxyphenyl)-3-pyridin-2-ylthiourea
CID 800642
N-(5-chloro-2-methoxyphenyl)-N'-(2-pyridinylmethyl)thiourea
CID 971088
1-(5-Bromopyridin-2-yl)-3-(5-chloro-2-methoxyphenyl)urea
CID 1296656
N-(2-methoxyphenyl)-4-(pyridin-2-yl)piperazine-1-carbothioamide
CID 940716
N-(5-chloro-2-methoxyphenyl)-4-(2-pyrimidinyl)-1-piperazinecarbothioamide
CID 1295630
1-(5-Chloro-2-methoxyphenyl)-3-pyridin-3-ylthiourea
CID 1855999

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2-methoxyphenyl)-3-(5-chloro-2-pyridinyl)thiourea?
The IUPAC name of 1-(5-chloro-2-methoxyphenyl)-3-(5-chloro-2-pyridinyl)thiourea (CID 970958) is 1-(5-chloro-2-methoxyphenyl)-3-(5-chloro-2-pyridinyl)thiourea.
What is the SMILES notation for 1-(5-chloro-2-methoxyphenyl)-3-(5-chloro-2-pyridinyl)thiourea?
The canonical SMILES for 1-(5-chloro-2-methoxyphenyl)-3-(5-chloro-2-pyridinyl)thiourea is COc1ccc(Cl)cc1NC(=S)Nc1ccc(Cl)cn1.
What is the InChIKey of 1-(5-chloro-2-methoxyphenyl)-3-(5-chloro-2-pyridinyl)thiourea?
The InChIKey is MQIHFVYPNFRVHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11Cl2N3OS/c1-19-11-4-2-8(14)6-10(11)17-13(20)18-12-5-3-9(15)7-16-12/h2-7H,1H3,(H2,16,17,18,20).
What are the key properties of 1-(5-chloro-2-methoxyphenyl)-3-(5-chloro-2-pyridinyl)thiourea?
1-(5-chloro-2-methoxyphenyl)-3-(5-chloro-2-pyridinyl)thiourea has a molecular weight of 328.22 g/mol, XLogP of 4.21, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2-methoxyphenyl)-3-(5-chloro-2-pyridinyl)thiourea is sourced from PubChem (CID 970958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).