1-[(3,4-dichlorophenyl)methylideneamino]-3-(1,1-dioxothiolan-3-yl)thiourea

C12H13Cl2N3O2S2 — CID 2874716

IUPAC1-[(3,4-dichlorophenyl)methylideneamino]-3-(1,1-dioxothiolan-3-yl)thiourea
SMILESO=S1(=O)CCC(NC(=S)NN=Cc2ccc(Cl)c(Cl)c2)C1
InChIInChI=1S/C12H13Cl2N3O2S2/c13-10-2-1-8(5-11(10)14)6-15-17-12(20)16-9-3-4-21(18,19)7-9/h1-2,5-6,9H,3-4,7H2,(H2,16,17,20)
InChIKeyHJMBIOQFNYONCM-UHFFFAOYSA-N
MW366.30 g/mol
LogP1.98
Rot. Bonds3

About 1-[(3,4-dichlorophenyl)methylideneamino]-3-(1,1-dioxothiolan-3-yl)thiourea

1-[(3,4-dichlorophenyl)methylideneamino]-3-(1,1-dioxothiolan-3-yl)thiourea (PubChem CID 2874716) has the molecular formula C12H13Cl2N3O2S2 and a molecular weight of 366.30 g/mol. Its IUPAC name is 1-[(3,4-dichlorophenyl)methylideneamino]-3-(1,1-dioxothiolan-3-yl)thiourea.

Molecular Properties

Compound Name1-[(3,4-dichlorophenyl)methylideneamino]-3-(1,1-dioxothiolan-3-yl)thiourea
PubChem CID2874716
Molecular FormulaC12H13Cl2N3O2S2
Molecular Weight366.30 g/mol
Exact Mass364.98
IUPAC Name1-[(3,4-dichlorophenyl)methylideneamino]-3-(1,1-dioxothiolan-3-yl)thiourea
SMILESO=S1(=O)CCC(NC(=S)NN=Cc2ccc(Cl)c(Cl)c2)C1
InChIInChI=1S/C12H13Cl2N3O2S2/c13-10-2-1-8(5-11(10)14)6-15-17-12(20)16-9-3-4-21(18,19)7-9/h1-2,5-6,9H,3-4,7H2,(H2,16,17,20)
InChIKeyHJMBIOQFNYONCM-UHFFFAOYSA-N
XLogP1.98
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.30
LogP ≤ 51.98
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-[(3R)-1,1-dioxothiolan-3-yl]-3-[(Z)-(4-methoxyphenyl)methylideneamino]thiourea
CID 7452710
1-[(2-chloro-6-fluorophenyl)methylideneamino]-3-(1,1-dioxothiolan-3-yl)thiourea
CID 2852263
1-[[5-(2,5-dichlorophenyl)furan-2-yl]methylideneamino]-3-(1,1-dioxothiolan-3-yl)thiourea
CID 2852545
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-(1,1-dioxothiolan-3-yl)-3-[(1,3-diphenylpyrazol-4-yl)methylideneamino]thiourea
CID 5186058
1-(1-adamantyl)-3-[(3,4-dichlorophenyl)methylideneamino]thiourea
CID 4579690
N-cycloheptyl-N'-[(Z)-(3,4-dichlorophenyl)methylideneamino]oxamide
CID 6290483
1-[(3,4-dichlorophenyl)methylideneamino]-3-ethylthiourea
CID 2423820
1-[(E)-(3,4-dichlorophenyl)methylideneamino]-3-ethylthiourea
CID 6905153
1-[(Z)-[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]methylideneamino]-3-[(3S)-1,1-dioxothiolan-3-yl]thiourea
CID 34257634
1-[(3S)-1,1-dioxothiolan-3-yl]-3-[(Z)-[3-(3-nitrophenyl)-1-phenylpyrazol-4-yl]methylideneamino]thiourea
CID 6582911

Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-dichlorophenyl)methylideneamino]-3-(1,1-dioxothiolan-3-yl)thiourea?
The IUPAC name of 1-[(3,4-dichlorophenyl)methylideneamino]-3-(1,1-dioxothiolan-3-yl)thiourea (CID 2874716) is 1-[(3,4-dichlorophenyl)methylideneamino]-3-(1,1-dioxothiolan-3-yl)thiourea.
What is the SMILES notation for 1-[(3,4-dichlorophenyl)methylideneamino]-3-(1,1-dioxothiolan-3-yl)thiourea?
The canonical SMILES for 1-[(3,4-dichlorophenyl)methylideneamino]-3-(1,1-dioxothiolan-3-yl)thiourea is O=S1(=O)CCC(NC(=S)NN=Cc2ccc(Cl)c(Cl)c2)C1.
What is the InChIKey of 1-[(3,4-dichlorophenyl)methylideneamino]-3-(1,1-dioxothiolan-3-yl)thiourea?
The InChIKey is HJMBIOQFNYONCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13Cl2N3O2S2/c13-10-2-1-8(5-11(10)14)6-15-17-12(20)16-9-3-4-21(18,19)7-9/h1-2,5-6,9H,3-4,7H2,(H2,16,17,20).
What are the key properties of 1-[(3,4-dichlorophenyl)methylideneamino]-3-(1,1-dioxothiolan-3-yl)thiourea?
1-[(3,4-dichlorophenyl)methylideneamino]-3-(1,1-dioxothiolan-3-yl)thiourea has a molecular weight of 366.30 g/mol, XLogP of 1.98, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-dichlorophenyl)methylideneamino]-3-(1,1-dioxothiolan-3-yl)thiourea is sourced from PubChem (CID 2874716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).