1-[(E)-[5-(2,5-dichlorophenyl)furan-2-yl]methylideneamino]-3-(3-pyridinylmethyl)thiourea

C18H12Cl2N4OS — CID 142921648

IUPAC1-[(E)-[5-(2,5-dichlorophenyl)furan-2-yl]methylideneamino]-3-(3-pyridinylmethyl)thiourea
SMILESS=C(NCC1=C=C=CN=C1)N/N=C/c1ccc(-c2cc(Cl)ccc2Cl)o1
InChIInChI=1S/C18H12Cl2N4OS/c19-13-3-5-16(20)15(8-13)17-6-4-14(25-17)11-23-24-18(26)22-10-12-2-1-7-21-9-12/h3-9,11H,10H2,(H2,22,24,26)/b23-11+
InChIKeySRSCPRJNGMSYKS-FOKLQQMPSA-N
MW403.29 g/mol
LogP4.33
Rot. Bonds5

About 1-[(E)-[5-(2,5-dichlorophenyl)furan-2-yl]methylideneamino]-3-(3-pyridinylmethyl)thiourea

1-[(E)-[5-(2,5-dichlorophenyl)furan-2-yl]methylideneamino]-3-(3-pyridinylmethyl)thiourea (PubChem CID 142921648) has the molecular formula C18H12Cl2N4OS and a molecular weight of 403.29 g/mol. Its IUPAC name is 1-[(E)-[5-(2,5-dichlorophenyl)furan-2-yl]methylideneamino]-3-(3-pyridinylmethyl)thiourea.

Molecular Properties

Compound Name1-[(E)-[5-(2,5-dichlorophenyl)furan-2-yl]methylideneamino]-3-(3-pyridinylmethyl)thiourea
PubChem CID142921648
Molecular FormulaC18H12Cl2N4OS
Molecular Weight403.29 g/mol
Exact Mass402.01
IUPAC Name1-[(E)-[5-(2,5-dichlorophenyl)furan-2-yl]methylideneamino]-3-(3-pyridinylmethyl)thiourea
SMILESS=C(NCC1=C=C=CN=C1)N/N=C/c1ccc(-c2cc(Cl)ccc2Cl)o1
InChIInChI=1S/C18H12Cl2N4OS/c19-13-3-5-16(20)15(8-13)17-6-4-14(25-17)11-23-24-18(26)22-10-12-2-1-7-21-9-12/h3-9,11H,10H2,(H2,22,24,26)/b23-11+
InChIKeySRSCPRJNGMSYKS-FOKLQQMPSA-N
XLogP4.33
TPSA61.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.29
LogP ≤ 54.33
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-[[5-(2,5-dichlorophenyl)furan-2-yl]methylideneamino]-3-phenylthiourea
CID 3104270
1-[[5-(2,5-dichlorophenyl)furan-2-yl]methylideneamino]-3-(1,1-dioxothiolan-3-yl)thiourea
CID 2852545
1-[[5-(2-chlorophenyl)furan-2-yl]methylideneamino]-3-(2-hydroxyethyl)thiourea
CID 154432661
N-[[5-(2,5-dichlorophenyl)furan-2-yl]methylideneamino]pyridine-4-carboxamide
CID 616953
N-[(Z)-[5-(2,5-dichlorophenyl)furan-2-yl]methylideneamino]cyclopropanecarboxamide
CID 9234874
N-[(E)-[5-(2,5-dichlorophenyl)furan-2-yl]methylideneamino]-2-naphthalen-1-ylacetamide
CID 6321807
1-[[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]-3-(2-methoxyethyl)thiourea
CID 76572301
N-[(Z)-[5-(2,5-dichlorophenyl)furan-2-yl]methylideneamino]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide
CID 29250485
1-[(Z)-[5-(4-chlorophenyl)furan-2-yl]methylideneamino]-3-ethylthiourea
CID 94829795
N-[[5-(2,5-dichlorophenyl)furan-2-yl]methylideneamino]-6-methylpyridine-3-carboxamide
CID 1390262
1-[[5-(2,5-difluorophenyl)furan-2-yl]methylideneamino]-3-(pyridin-3-ylmethyl)thiourea
CID 76572118
N-[(E)-[5-(2,5-dichlorophenyl)furan-2-yl]methylideneamino]-2-(2-methylanilino)acetamide
CID 6322085

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-[5-(2,5-dichlorophenyl)furan-2-yl]methylideneamino]-3-(3-pyridinylmethyl)thiourea?
The IUPAC name of 1-[(E)-[5-(2,5-dichlorophenyl)furan-2-yl]methylideneamino]-3-(3-pyridinylmethyl)thiourea (CID 142921648) is 1-[(E)-[5-(2,5-dichlorophenyl)furan-2-yl]methylideneamino]-3-(3-pyridinylmethyl)thiourea.
What is the SMILES notation for 1-[(E)-[5-(2,5-dichlorophenyl)furan-2-yl]methylideneamino]-3-(3-pyridinylmethyl)thiourea?
The canonical SMILES for 1-[(E)-[5-(2,5-dichlorophenyl)furan-2-yl]methylideneamino]-3-(3-pyridinylmethyl)thiourea is S=C(NCC1=C=C=CN=C1)N/N=C/c1ccc(-c2cc(Cl)ccc2Cl)o1.
What is the InChIKey of 1-[(E)-[5-(2,5-dichlorophenyl)furan-2-yl]methylideneamino]-3-(3-pyridinylmethyl)thiourea?
The InChIKey is SRSCPRJNGMSYKS-FOKLQQMPSA-N. The full InChI is InChI=1S/C18H12Cl2N4OS/c19-13-3-5-16(20)15(8-13)17-6-4-14(25-17)11-23-24-18(26)22-10-12-2-1-7-21-9-12/h3-9,11H,10H2,(H2,22,24,26)/b23-11+.
What are the key properties of 1-[(E)-[5-(2,5-dichlorophenyl)furan-2-yl]methylideneamino]-3-(3-pyridinylmethyl)thiourea?
1-[(E)-[5-(2,5-dichlorophenyl)furan-2-yl]methylideneamino]-3-(3-pyridinylmethyl)thiourea has a molecular weight of 403.29 g/mol, XLogP of 4.33, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-[5-(2,5-dichlorophenyl)furan-2-yl]methylideneamino]-3-(3-pyridinylmethyl)thiourea is sourced from PubChem (CID 142921648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).