[(E)-(6-methyl-2,3-dihydrothiochromen-4-ylidene)amino]thiourea

C11H13N3S2 — CID 70696892

IUPAC[(E)-(6-methyl-2,3-dihydrothiochromen-4-ylidene)amino]thiourea
SMILESCc1ccc2c(c1)/C(=N/NC(N)=S)CCS2
InChIInChI=1S/C11H13N3S2/c1-7-2-3-10-8(6-7)9(4-5-16-10)13-14-11(12)15/h2-3,6H,4-5H2,1H3,(H3,12,14,15)/b13-9+
InChIKeyLIVKYYWKRLWYIR-UKTHLTGXSA-N
MW251.38 g/mol
LogP2.03
Rot. Bonds1

About [(E)-(6-methyl-2,3-dihydrothiochromen-4-ylidene)amino]thiourea

[(E)-(6-methyl-2,3-dihydrothiochromen-4-ylidene)amino]thiourea (PubChem CID 70696892) has the molecular formula C11H13N3S2 and a molecular weight of 251.38 g/mol. Its IUPAC name is [(E)-(6-methyl-2,3-dihydrothiochromen-4-ylidene)amino]thiourea.

Molecular Properties

Compound Name[(E)-(6-methyl-2,3-dihydrothiochromen-4-ylidene)amino]thiourea
PubChem CID70696892
Molecular FormulaC11H13N3S2
Molecular Weight251.38 g/mol
Exact Mass251.06
IUPAC Name[(E)-(6-methyl-2,3-dihydrothiochromen-4-ylidene)amino]thiourea
SMILESCc1ccc2c(c1)/C(=N/NC(N)=S)CCS2
InChIInChI=1S/C11H13N3S2/c1-7-2-3-10-8(6-7)9(4-5-16-10)13-14-11(12)15/h2-3,6H,4-5H2,1H3,(H3,12,14,15)/b13-9+
InChIKeyLIVKYYWKRLWYIR-UKTHLTGXSA-N
XLogP2.03
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.38
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

[(Z)-2,3-dihydrobenzo[f]thiochromen-1-ylideneamino]thiourea
CID 5404826
[(E)-(6-fluoro-2,3-dihydrothiochromen-4-ylidene)amino]thiourea
CID 9580655
[(E)-[6-(trifluoromethyl)-2,3-dihydrothiochromen-4-ylidene]amino]thiourea
CID 70682253
[(E)-(6,7-difluoro-2,3-dihydrothiochromen-4-ylidene)amino]thiourea
CID 70688597
[(E)-[1,1-dioxo-6-(trifluoromethyl)-2,3-dihydrothiochromen-4-ylidene]amino]thiourea
CID 70690664
[(Z)-1-(4-phenylsulfanylphenyl)ethylideneamino]thiourea
CID 5935636
[(E)-(6,8-difluoro-2,3-dihydrothiochromen-4-ylidene)amino]thiourea
CID 70682252
[(E)-(6-ethyl-2,3-dihydrothiochromen-4-ylidene)amino]thiourea
CID 70686501
[(E)-(6-ethyl-1,1-dioxo-2,3-dihydrothiochromen-4-ylidene)amino]thiourea
CID 70690663
1-(2,3-Dihydrothiochromen-4-ylidene)thiosemicarbazide
CID 25234551
2,3-dihydro-4H-thiochromen-4-one thiosemicarbazone 1,1-dioxide
CID 25234562
[(E)-(6-fluoro-1,1-dioxo-2,3-dihydrothiochromen-4-ylidene)amino]thiourea
CID 57619789

Frequently Asked Questions

What is the IUPAC name of [(E)-(6-methyl-2,3-dihydrothiochromen-4-ylidene)amino]thiourea?
The IUPAC name of [(E)-(6-methyl-2,3-dihydrothiochromen-4-ylidene)amino]thiourea (CID 70696892) is [(E)-(6-methyl-2,3-dihydrothiochromen-4-ylidene)amino]thiourea.
What is the SMILES notation for [(E)-(6-methyl-2,3-dihydrothiochromen-4-ylidene)amino]thiourea?
The canonical SMILES for [(E)-(6-methyl-2,3-dihydrothiochromen-4-ylidene)amino]thiourea is Cc1ccc2c(c1)/C(=N/NC(N)=S)CCS2.
What is the InChIKey of [(E)-(6-methyl-2,3-dihydrothiochromen-4-ylidene)amino]thiourea?
The InChIKey is LIVKYYWKRLWYIR-UKTHLTGXSA-N. The full InChI is InChI=1S/C11H13N3S2/c1-7-2-3-10-8(6-7)9(4-5-16-10)13-14-11(12)15/h2-3,6H,4-5H2,1H3,(H3,12,14,15)/b13-9+.
What are the key properties of [(E)-(6-methyl-2,3-dihydrothiochromen-4-ylidene)amino]thiourea?
[(E)-(6-methyl-2,3-dihydrothiochromen-4-ylidene)amino]thiourea has a molecular weight of 251.38 g/mol, XLogP of 2.03, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-(6-methyl-2,3-dihydrothiochromen-4-ylidene)amino]thiourea is sourced from PubChem (CID 70696892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).