1-methyl-3-[(E)-[5-(4-methylphenyl)sulfanylfuran-2-yl]methylideneamino]thiourea

C14H15N3OS2 — CID 6176056

IUPAC1-methyl-3-[(E)-[5-(4-methylphenyl)sulfanylfuran-2-yl]methylideneamino]thiourea
SMILESCNC(=S)N/N=C/c1ccc(Sc2ccc(C)cc2)o1
InChIInChI=1S/C14H15N3OS2/c1-10-3-6-12(7-4-10)20-13-8-5-11(18-13)9-16-17-14(19)15-2/h3-9H,1-2H3,(H2,15,17,19)/b16-9+
InChIKeyRCCIORHRLLWRFY-CXUHLZMHSA-N
MW305.43 g/mol
LogP3.17
Rot. Bonds4

About 1-methyl-3-[(E)-[5-(4-methylphenyl)sulfanylfuran-2-yl]methylideneamino]thiourea

1-methyl-3-[(E)-[5-(4-methylphenyl)sulfanylfuran-2-yl]methylideneamino]thiourea (PubChem CID 6176056) has the molecular formula C14H15N3OS2 and a molecular weight of 305.43 g/mol. Its IUPAC name is 1-methyl-3-[(E)-[5-(4-methylphenyl)sulfanylfuran-2-yl]methylideneamino]thiourea.

Molecular Properties

Compound Name1-methyl-3-[(E)-[5-(4-methylphenyl)sulfanylfuran-2-yl]methylideneamino]thiourea
PubChem CID6176056
Molecular FormulaC14H15N3OS2
Molecular Weight305.43 g/mol
Exact Mass305.07
IUPAC Name1-methyl-3-[(E)-[5-(4-methylphenyl)sulfanylfuran-2-yl]methylideneamino]thiourea
SMILESCNC(=S)N/N=C/c1ccc(Sc2ccc(C)cc2)o1
InChIInChI=1S/C14H15N3OS2/c1-10-3-6-12(7-4-10)20-13-8-5-11(18-13)9-16-17-14(19)15-2/h3-9H,1-2H3,(H2,15,17,19)/b16-9+
InChIKeyRCCIORHRLLWRFY-CXUHLZMHSA-N
XLogP3.17
TPSA49.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.43
LogP ≤ 53.17
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

4-chloro-N-[(Z)-[5-(4-methylphenyl)sulfanylfuran-2-yl]methylideneamino]benzamide
CID 126196378
1-benzyl-3-[(5-phenylsulfanylfuran-2-yl)methylideneamino]thiourea
CID 1209462
1-benzyl-3-[(E)-(5-phenylsulfanylfuran-2-yl)methylideneamino]thiourea
CID 6875381
1-[[5-(4-chlorophenyl)furan-2-yl]methylideneamino]-3-methylthiourea
CID 74279058
[(E)-(5-phenylsulfanylfuran-2-yl)methylideneamino]urea
CID 5426367
N-[(Z)-(5-phenylsulfanylfuran-2-yl)methylideneamino]benzamide
CID 94845215
1-[(Z)-furan-2-ylmethylideneamino]-3-methylthiourea
CID 5423286
2-phenyl-N-[(Z)-(5-phenylsulfanylfuran-2-yl)methylideneamino]acetamide
CID 126006396
1-(4-methylphenyl)-3-[(5-phenylfuran-2-yl)methylideneamino]thiourea
CID 4046043
1-methyl-3-(pyridin-4-ylmethylideneamino)thiourea
CID 4109336
[(Z)-[5-(4-methylphenyl)furan-2-yl]methylideneamino]thiourea
CID 5419039
1,3-dimethyl-5-[[5-(4-methylphenyl)sulfanylfuran-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 3705921

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[(E)-[5-(4-methylphenyl)sulfanylfuran-2-yl]methylideneamino]thiourea?
The IUPAC name of 1-methyl-3-[(E)-[5-(4-methylphenyl)sulfanylfuran-2-yl]methylideneamino]thiourea (CID 6176056) is 1-methyl-3-[(E)-[5-(4-methylphenyl)sulfanylfuran-2-yl]methylideneamino]thiourea.
What is the SMILES notation for 1-methyl-3-[(E)-[5-(4-methylphenyl)sulfanylfuran-2-yl]methylideneamino]thiourea?
The canonical SMILES for 1-methyl-3-[(E)-[5-(4-methylphenyl)sulfanylfuran-2-yl]methylideneamino]thiourea is CNC(=S)N/N=C/c1ccc(Sc2ccc(C)cc2)o1.
What is the InChIKey of 1-methyl-3-[(E)-[5-(4-methylphenyl)sulfanylfuran-2-yl]methylideneamino]thiourea?
The InChIKey is RCCIORHRLLWRFY-CXUHLZMHSA-N. The full InChI is InChI=1S/C14H15N3OS2/c1-10-3-6-12(7-4-10)20-13-8-5-11(18-13)9-16-17-14(19)15-2/h3-9H,1-2H3,(H2,15,17,19)/b16-9+.
What are the key properties of 1-methyl-3-[(E)-[5-(4-methylphenyl)sulfanylfuran-2-yl]methylideneamino]thiourea?
1-methyl-3-[(E)-[5-(4-methylphenyl)sulfanylfuran-2-yl]methylideneamino]thiourea has a molecular weight of 305.43 g/mol, XLogP of 3.17, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[(E)-[5-(4-methylphenyl)sulfanylfuran-2-yl]methylideneamino]thiourea is sourced from PubChem (CID 6176056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).