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

C16H15Cl2N3O3S2 — CID 2852545

IUPAC1-[[5-(2,5-dichlorophenyl)furan-2-yl]methylideneamino]-3-(1,1-dioxothiolan-3-yl)thiourea
SMILESO=S1(=O)CCC(NC(=S)NN=Cc2ccc(-c3cc(Cl)ccc3Cl)o2)C1
InChIInChI=1S/C16H15Cl2N3O3S2/c17-10-1-3-14(18)13(7-10)15-4-2-12(24-15)8-19-21-16(25)20-11-5-6-26(22,23)9-11/h1-4,7-8,11H,5-6,9H2,(H2,20,21,25)
InChIKeyYWRVNCXMBOPJLM-UHFFFAOYSA-N
MW432.35 g/mol
LogP3.24
Rot. Bonds4

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

1-[[5-(2,5-dichlorophenyl)furan-2-yl]methylideneamino]-3-(1,1-dioxothiolan-3-yl)thiourea (PubChem CID 2852545) has the molecular formula C16H15Cl2N3O3S2 and a molecular weight of 432.35 g/mol. Its IUPAC name is 1-[[5-(2,5-dichlorophenyl)furan-2-yl]methylideneamino]-3-(1,1-dioxothiolan-3-yl)thiourea.

Molecular Properties

Compound Name1-[[5-(2,5-dichlorophenyl)furan-2-yl]methylideneamino]-3-(1,1-dioxothiolan-3-yl)thiourea
PubChem CID2852545
Molecular FormulaC16H15Cl2N3O3S2
Molecular Weight432.35 g/mol
Exact Mass430.99
IUPAC Name1-[[5-(2,5-dichlorophenyl)furan-2-yl]methylideneamino]-3-(1,1-dioxothiolan-3-yl)thiourea
SMILESO=S1(=O)CCC(NC(=S)NN=Cc2ccc(-c3cc(Cl)ccc3Cl)o2)C1
InChIInChI=1S/C16H15Cl2N3O3S2/c17-10-1-3-14(18)13(7-10)15-4-2-12(24-15)8-19-21-16(25)20-11-5-6-26(22,23)9-11/h1-4,7-8,11H,5-6,9H2,(H2,20,21,25)
InChIKeyYWRVNCXMBOPJLM-UHFFFAOYSA-N
XLogP3.24
TPSA83.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.35
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[(3,4-dichlorophenyl)methylideneamino]-3-(1,1-dioxothiolan-3-yl)thiourea
CID 2874716
(E)-2-cyano-3-[5-(2,5-dichlorophenyl)furan-2-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]prop-2-enamide
CID 34259129
N-[(Z)-[5-(2,5-dichlorophenyl)furan-2-yl]methylideneamino]cyclopropanecarboxamide
CID 9234874
1-[[5-(2,5-dichlorophenyl)furan-2-yl]methylideneamino]-3-phenylthiourea
CID 3104270
1-[(2-chloro-6-fluorophenyl)methylideneamino]-3-(1,1-dioxothiolan-3-yl)thiourea
CID 2852263
1-[(3R)-1,1-dioxothiolan-3-yl]-3-[(Z)-(4-methoxyphenyl)methylideneamino]thiourea
CID 7452710
2,5-dichloro-N-[(3S)-1,1-dioxothiolan-3-yl]benzamide
CID 7259782
1-[(3S)-1,1-dioxothiolan-3-yl]-3-[(Z)-(3-methylthiophen-2-yl)methylideneamino]thiourea
CID 34318221
1-[(3S)-1,1-dioxothiolan-3-yl]-3-[(Z)-thiophen-2-ylmethylideneamino]thiourea
CID 31274685
1-[(E)-[5-(2,5-dichlorophenyl)furan-2-yl]methylideneamino]-3-(3-pyridinylmethyl)thiourea
CID 142921648
N-[[5-(2,5-dichlorophenyl)furan-2-yl]methylideneamino]pyridine-4-carboxamide
CID 616953
N-[(Z)-[5-(2,5-dichlorophenyl)furan-2-yl]methylideneamino]-1,3-benzodioxole-5-carboxamide
CID 6218347

Frequently Asked Questions

What is the IUPAC name of 1-[[5-(2,5-dichlorophenyl)furan-2-yl]methylideneamino]-3-(1,1-dioxothiolan-3-yl)thiourea?
The IUPAC name of 1-[[5-(2,5-dichlorophenyl)furan-2-yl]methylideneamino]-3-(1,1-dioxothiolan-3-yl)thiourea (CID 2852545) is 1-[[5-(2,5-dichlorophenyl)furan-2-yl]methylideneamino]-3-(1,1-dioxothiolan-3-yl)thiourea.
What is the SMILES notation for 1-[[5-(2,5-dichlorophenyl)furan-2-yl]methylideneamino]-3-(1,1-dioxothiolan-3-yl)thiourea?
The canonical SMILES for 1-[[5-(2,5-dichlorophenyl)furan-2-yl]methylideneamino]-3-(1,1-dioxothiolan-3-yl)thiourea is O=S1(=O)CCC(NC(=S)NN=Cc2ccc(-c3cc(Cl)ccc3Cl)o2)C1.
What is the InChIKey of 1-[[5-(2,5-dichlorophenyl)furan-2-yl]methylideneamino]-3-(1,1-dioxothiolan-3-yl)thiourea?
The InChIKey is YWRVNCXMBOPJLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15Cl2N3O3S2/c17-10-1-3-14(18)13(7-10)15-4-2-12(24-15)8-19-21-16(25)20-11-5-6-26(22,23)9-11/h1-4,7-8,11H,5-6,9H2,(H2,20,21,25).
What are the key properties of 1-[[5-(2,5-dichlorophenyl)furan-2-yl]methylideneamino]-3-(1,1-dioxothiolan-3-yl)thiourea?
1-[[5-(2,5-dichlorophenyl)furan-2-yl]methylideneamino]-3-(1,1-dioxothiolan-3-yl)thiourea has a molecular weight of 432.35 g/mol, XLogP of 3.24, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-(2,5-dichlorophenyl)furan-2-yl]methylideneamino]-3-(1,1-dioxothiolan-3-yl)thiourea is sourced from PubChem (CID 2852545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).