1-[[5-(3,4-dichlorophenyl)furan-2-yl]methylideneamino]-3-(2-pyrrolidin-1-ylethyl)thiourea

C18H20Cl2N4OS — CID 154432667

IUPAC1-[[5-(3,4-dichlorophenyl)furan-2-yl]methylideneamino]-3-(2-pyrrolidin-1-ylethyl)thiourea
SMILESS=C(NCCN1CCCC1)NN=Cc1ccc(-c2ccc(Cl)c(Cl)c2)o1
InChIInChI=1S/C18H20Cl2N4OS/c19-15-5-3-13(11-16(15)20)17-6-4-14(25-17)12-22-23-18(26)21-7-10-24-8-1-2-9-24/h3-6,11-12H,1-2,7-10H2,(H2,21,23,26)
InChIKeyJFFLXAPJBOYWER-UHFFFAOYSA-N
MW411.36 g/mol
LogP4.15
Rot. Bonds6

About 1-[[5-(3,4-dichlorophenyl)furan-2-yl]methylideneamino]-3-(2-pyrrolidin-1-ylethyl)thiourea

1-[[5-(3,4-dichlorophenyl)furan-2-yl]methylideneamino]-3-(2-pyrrolidin-1-ylethyl)thiourea (PubChem CID 154432667) has the molecular formula C18H20Cl2N4OS and a molecular weight of 411.36 g/mol. Its IUPAC name is 1-[[5-(3,4-dichlorophenyl)furan-2-yl]methylideneamino]-3-(2-pyrrolidin-1-ylethyl)thiourea.

Molecular Properties

Compound Name1-[[5-(3,4-dichlorophenyl)furan-2-yl]methylideneamino]-3-(2-pyrrolidin-1-ylethyl)thiourea
PubChem CID154432667
Molecular FormulaC18H20Cl2N4OS
Molecular Weight411.36 g/mol
Exact Mass410.07
IUPAC Name1-[[5-(3,4-dichlorophenyl)furan-2-yl]methylideneamino]-3-(2-pyrrolidin-1-ylethyl)thiourea
SMILESS=C(NCCN1CCCC1)NN=Cc1ccc(-c2ccc(Cl)c(Cl)c2)o1
InChIInChI=1S/C18H20Cl2N4OS/c19-15-5-3-13(11-16(15)20)17-6-4-14(25-17)12-22-23-18(26)21-7-10-24-8-1-2-9-24/h3-6,11-12H,1-2,7-10H2,(H2,21,23,26)
InChIKeyJFFLXAPJBOYWER-UHFFFAOYSA-N
XLogP4.15
TPSA52.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.36
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-[(Z)-[5-(3,4-dichlorophenyl)furan-2-yl]methylideneamino]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 9411009
2-(azepan-1-yl)-N-[(E)-[5-(3,4-dichlorophenyl)furan-2-yl]methylideneamino]-2-oxoacetamide
CID 94837446
1-[(Z)-[5-(4-chlorophenyl)furan-2-yl]methylideneamino]-3-ethylthiourea
CID 94829795
1-[[5-(2-chlorophenyl)furan-2-yl]methylideneamino]-3-(2-hydroxyethyl)thiourea
CID 154432661
1-[(Z)-(3,4-dichlorophenyl)methylideneamino]-3-(3-morpholin-4-ylpropyl)thiourea
CID 9411374
N'-[(E)-[5-(3,4-dichlorophenyl)furan-2-yl]methylideneamino]-N-[[(2S)-oxolan-2-yl]methyl]oxamide
CID 94837428
N'-[(Z)-[5-(3,4-dichlorophenyl)furan-2-yl]methylideneamino]-N-(2-phenylethyl)propanediamide
CID 94837559
(NZ)-N-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]hydroxylamine
CID 5343283
N-[(Z)-[5-(3-chloro-4-methylphenyl)furan-2-yl]methylideneamino]-2-phenylacetamide
CID 5436996
N-[(Z)-[5-(3,4-dichlorophenyl)furan-2-yl]methylideneamino]-2-(4-iodoanilino)acetamide
CID 126088985
2-(4-bromoanilino)-N-[(Z)-[5-(3,4-dichlorophenyl)furan-2-yl]methylideneamino]acetamide
CID 126355492
1-[[5-(4-chlorophenyl)furan-2-yl]methylideneamino]-3-methylthiourea
CID 74279058

Frequently Asked Questions

What is the IUPAC name of 1-[[5-(3,4-dichlorophenyl)furan-2-yl]methylideneamino]-3-(2-pyrrolidin-1-ylethyl)thiourea?
The IUPAC name of 1-[[5-(3,4-dichlorophenyl)furan-2-yl]methylideneamino]-3-(2-pyrrolidin-1-ylethyl)thiourea (CID 154432667) is 1-[[5-(3,4-dichlorophenyl)furan-2-yl]methylideneamino]-3-(2-pyrrolidin-1-ylethyl)thiourea.
What is the SMILES notation for 1-[[5-(3,4-dichlorophenyl)furan-2-yl]methylideneamino]-3-(2-pyrrolidin-1-ylethyl)thiourea?
The canonical SMILES for 1-[[5-(3,4-dichlorophenyl)furan-2-yl]methylideneamino]-3-(2-pyrrolidin-1-ylethyl)thiourea is S=C(NCCN1CCCC1)NN=Cc1ccc(-c2ccc(Cl)c(Cl)c2)o1.
What is the InChIKey of 1-[[5-(3,4-dichlorophenyl)furan-2-yl]methylideneamino]-3-(2-pyrrolidin-1-ylethyl)thiourea?
The InChIKey is JFFLXAPJBOYWER-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20Cl2N4OS/c19-15-5-3-13(11-16(15)20)17-6-4-14(25-17)12-22-23-18(26)21-7-10-24-8-1-2-9-24/h3-6,11-12H,1-2,7-10H2,(H2,21,23,26).
What are the key properties of 1-[[5-(3,4-dichlorophenyl)furan-2-yl]methylideneamino]-3-(2-pyrrolidin-1-ylethyl)thiourea?
1-[[5-(3,4-dichlorophenyl)furan-2-yl]methylideneamino]-3-(2-pyrrolidin-1-ylethyl)thiourea has a molecular weight of 411.36 g/mol, XLogP of 4.15, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-(3,4-dichlorophenyl)furan-2-yl]methylideneamino]-3-(2-pyrrolidin-1-ylethyl)thiourea is sourced from PubChem (CID 154432667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).