[(E)-(1,1-dioxo-6-propan-2-yl-2,3-dihydrothiochromen-4-ylidene)amino]thiourea

C13H17N3O2S2 — CID 70688600

IUPAC[(E)-(1,1-dioxo-6-propan-2-yl-2,3-dihydrothiochromen-4-ylidene)amino]thiourea
SMILESCC(C)c1ccc2c(c1)/C(=N/NC(N)=S)CCS2(=O)=O
InChIInChI=1S/C13H17N3O2S2/c1-8(2)9-3-4-12-10(7-9)11(15-16-13(14)19)5-6-20(12,17)18/h3-4,7-8H,5-6H2,1-2H3,(H3,14,16,19)/b15-11+
InChIKeyCWSZEIOCDFZMEQ-RVDMUPIBSA-N
MW311.43 g/mol
LogP1.52
Rot. Bonds2

About [(E)-(1,1-dioxo-6-propan-2-yl-2,3-dihydrothiochromen-4-ylidene)amino]thiourea

[(E)-(1,1-dioxo-6-propan-2-yl-2,3-dihydrothiochromen-4-ylidene)amino]thiourea (PubChem CID 70688600) has the molecular formula C13H17N3O2S2 and a molecular weight of 311.43 g/mol. Its IUPAC name is [(E)-(1,1-dioxo-6-propan-2-yl-2,3-dihydrothiochromen-4-ylidene)amino]thiourea.

Molecular Properties

Compound Name[(E)-(1,1-dioxo-6-propan-2-yl-2,3-dihydrothiochromen-4-ylidene)amino]thiourea
PubChem CID70688600
Molecular FormulaC13H17N3O2S2
Molecular Weight311.43 g/mol
Exact Mass311.08
IUPAC Name[(E)-(1,1-dioxo-6-propan-2-yl-2,3-dihydrothiochromen-4-ylidene)amino]thiourea
SMILESCC(C)c1ccc2c(c1)/C(=N/NC(N)=S)CCS2(=O)=O
InChIInChI=1S/C13H17N3O2S2/c1-8(2)9-3-4-12-10(7-9)11(15-16-13(14)19)5-6-20(12,17)18/h3-4,7-8H,5-6H2,1-2H3,(H3,14,16,19)/b15-11+
InChIKeyCWSZEIOCDFZMEQ-RVDMUPIBSA-N
XLogP1.52
TPSA84.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.43
LogP ≤ 51.52
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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Frequently Asked Questions

What is the IUPAC name of [(E)-(1,1-dioxo-6-propan-2-yl-2,3-dihydrothiochromen-4-ylidene)amino]thiourea?
The IUPAC name of [(E)-(1,1-dioxo-6-propan-2-yl-2,3-dihydrothiochromen-4-ylidene)amino]thiourea (CID 70688600) is [(E)-(1,1-dioxo-6-propan-2-yl-2,3-dihydrothiochromen-4-ylidene)amino]thiourea.
What is the SMILES notation for [(E)-(1,1-dioxo-6-propan-2-yl-2,3-dihydrothiochromen-4-ylidene)amino]thiourea?
The canonical SMILES for [(E)-(1,1-dioxo-6-propan-2-yl-2,3-dihydrothiochromen-4-ylidene)amino]thiourea is CC(C)c1ccc2c(c1)/C(=N/NC(N)=S)CCS2(=O)=O.
What is the InChIKey of [(E)-(1,1-dioxo-6-propan-2-yl-2,3-dihydrothiochromen-4-ylidene)amino]thiourea?
The InChIKey is CWSZEIOCDFZMEQ-RVDMUPIBSA-N. The full InChI is InChI=1S/C13H17N3O2S2/c1-8(2)9-3-4-12-10(7-9)11(15-16-13(14)19)5-6-20(12,17)18/h3-4,7-8H,5-6H2,1-2H3,(H3,14,16,19)/b15-11+.
What are the key properties of [(E)-(1,1-dioxo-6-propan-2-yl-2,3-dihydrothiochromen-4-ylidene)amino]thiourea?
[(E)-(1,1-dioxo-6-propan-2-yl-2,3-dihydrothiochromen-4-ylidene)amino]thiourea has a molecular weight of 311.43 g/mol, XLogP of 1.52, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-(1,1-dioxo-6-propan-2-yl-2,3-dihydrothiochromen-4-ylidene)amino]thiourea is sourced from PubChem (CID 70688600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).