1-(5-chloro-2-pyridinyl)-3-[2-(1-methylpyrrol-2-yl)ethyl]thiourea

C13H15ClN4S — CID 3001137

IUPAC1-(5-chloro-2-pyridinyl)-3-[2-(1-methylpyrrol-2-yl)ethyl]thiourea
SMILESCn1cccc1CCNC(=S)Nc1ccc(Cl)cn1
InChIInChI=1S/C13H15ClN4S/c1-18-8-2-3-11(18)6-7-15-13(19)17-12-5-4-10(14)9-16-12/h2-5,8-9H,6-7H2,1H3,(H2,15,16,17,19)
InChIKeyZSZWKTOHWQELQK-UHFFFAOYSA-N
MW294.81 g/mol
LogP2.60
Rot. Bonds4

About 1-(5-chloro-2-pyridinyl)-3-[2-(1-methylpyrrol-2-yl)ethyl]thiourea

1-(5-chloro-2-pyridinyl)-3-[2-(1-methylpyrrol-2-yl)ethyl]thiourea (PubChem CID 3001137) has the molecular formula C13H15ClN4S and a molecular weight of 294.81 g/mol. Its IUPAC name is 1-(5-chloro-2-pyridinyl)-3-[2-(1-methylpyrrol-2-yl)ethyl]thiourea.

Molecular Properties

Compound Name1-(5-chloro-2-pyridinyl)-3-[2-(1-methylpyrrol-2-yl)ethyl]thiourea
PubChem CID3001137
Molecular FormulaC13H15ClN4S
Molecular Weight294.81 g/mol
Exact Mass294.07
IUPAC Name1-(5-chloro-2-pyridinyl)-3-[2-(1-methylpyrrol-2-yl)ethyl]thiourea
SMILESCn1cccc1CCNC(=S)Nc1ccc(Cl)cn1
InChIInChI=1S/C13H15ClN4S/c1-18-8-2-3-11(18)6-7-15-13(19)17-12-5-4-10(14)9-16-12/h2-5,8-9H,6-7H2,1H3,(H2,15,16,17,19)
InChIKeyZSZWKTOHWQELQK-UHFFFAOYSA-N
XLogP2.60
TPSA41.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.81
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 1-(5-chloro-2-pyridinyl)-3-[2-(1-methylpyrrol-2-yl)ethyl]thiourea?
The IUPAC name of 1-(5-chloro-2-pyridinyl)-3-[2-(1-methylpyrrol-2-yl)ethyl]thiourea (CID 3001137) is 1-(5-chloro-2-pyridinyl)-3-[2-(1-methylpyrrol-2-yl)ethyl]thiourea.
What is the SMILES notation for 1-(5-chloro-2-pyridinyl)-3-[2-(1-methylpyrrol-2-yl)ethyl]thiourea?
The canonical SMILES for 1-(5-chloro-2-pyridinyl)-3-[2-(1-methylpyrrol-2-yl)ethyl]thiourea is Cn1cccc1CCNC(=S)Nc1ccc(Cl)cn1.
What is the InChIKey of 1-(5-chloro-2-pyridinyl)-3-[2-(1-methylpyrrol-2-yl)ethyl]thiourea?
The InChIKey is ZSZWKTOHWQELQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN4S/c1-18-8-2-3-11(18)6-7-15-13(19)17-12-5-4-10(14)9-16-12/h2-5,8-9H,6-7H2,1H3,(H2,15,16,17,19).
What are the key properties of 1-(5-chloro-2-pyridinyl)-3-[2-(1-methylpyrrol-2-yl)ethyl]thiourea?
1-(5-chloro-2-pyridinyl)-3-[2-(1-methylpyrrol-2-yl)ethyl]thiourea has a molecular weight of 294.81 g/mol, XLogP of 2.60, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2-pyridinyl)-3-[2-(1-methylpyrrol-2-yl)ethyl]thiourea is sourced from PubChem (CID 3001137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).