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

C10H10BrN3S2 — CID 25234563

IUPAC[(E)-(6-bromo-2,3-dihydrothiochromen-4-ylidene)amino]thiourea
SMILESNC(=S)N/N=C1\CCSc2ccc(Br)cc21
InChIInChI=1S/C10H10BrN3S2/c11-6-1-2-9-7(5-6)8(3-4-16-9)13-14-10(12)15/h1-2,5H,3-4H2,(H3,12,14,15)/b13-8+
InChIKeyLKVHNQCLMDNZFP-MDWZMJQESA-N
MW316.25 g/mol
LogP2.48
Rot. Bonds1

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

[(E)-(6-bromo-2,3-dihydrothiochromen-4-ylidene)amino]thiourea (PubChem CID 25234563) has the molecular formula C10H10BrN3S2 and a molecular weight of 316.25 g/mol. Its IUPAC name is [(E)-(6-bromo-2,3-dihydrothiochromen-4-ylidene)amino]thiourea.

Molecular Properties

Compound Name[(E)-(6-bromo-2,3-dihydrothiochromen-4-ylidene)amino]thiourea
PubChem CID25234563
Molecular FormulaC10H10BrN3S2
Molecular Weight316.25 g/mol
Exact Mass314.95
IUPAC Name[(E)-(6-bromo-2,3-dihydrothiochromen-4-ylidene)amino]thiourea
SMILESNC(=S)N/N=C1\CCSc2ccc(Br)cc21
InChIInChI=1S/C10H10BrN3S2/c11-6-1-2-9-7(5-6)8(3-4-16-9)13-14-10(12)15/h1-2,5H,3-4H2,(H3,12,14,15)/b13-8+
InChIKeyLKVHNQCLMDNZFP-MDWZMJQESA-N
XLogP2.48
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.25
LogP ≤ 52.48
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

6-bromo-2,3-dihydro-4H-thiochromen-4-one thiosemicarbazone 1,1-dioxide
CID 16061496
6,8-dibromo-2,3-dihydro-4H-thiochromen-4-one thiosemicarbazone 1,1-dioxide
CID 25234561
[(E)-(6-fluoro-2,3-dihydrothiochromen-4-ylidene)amino]thiourea
CID 9580655
[(E)-(6-bromo-8-fluoro-2,3-dihydrothiochromen-4-ylidene)amino]thiourea
CID 70692809
[(E)-(6-bromo-8-fluoro-1,1-dioxo-2,3-dihydrothiochromen-4-ylidene)amino]thiourea
CID 70688599
1-(2,3-Dihydrothiochromen-4-ylidene)thiosemicarbazide
CID 25234551
[(E)-(8-bromo-6-fluoro-1,1-dioxo-2,3-dihydrothiochromen-4-ylidene)amino]thiourea
CID 70690661
[(E)-(8-bromo-6-fluoro-2,3-dihydrothiochromen-4-ylidene)amino]thiourea
CID 70694841
SN-13
CID 44154285
[(6-Fluoro-2,3-dihydrothiochromen-4-ylidene)amino]thiourea
CID 2741205
8-Bromothiochroman-4-one thiosemicarbazone
CID 145865417
9-Bromo-3,4-dihydro-1-benzothiepin-5-one thiosemicarbazone
CID 145865428

Frequently Asked Questions

What is the IUPAC name of [(E)-(6-bromo-2,3-dihydrothiochromen-4-ylidene)amino]thiourea?
The IUPAC name of [(E)-(6-bromo-2,3-dihydrothiochromen-4-ylidene)amino]thiourea (CID 25234563) is [(E)-(6-bromo-2,3-dihydrothiochromen-4-ylidene)amino]thiourea.
What is the SMILES notation for [(E)-(6-bromo-2,3-dihydrothiochromen-4-ylidene)amino]thiourea?
The canonical SMILES for [(E)-(6-bromo-2,3-dihydrothiochromen-4-ylidene)amino]thiourea is NC(=S)N/N=C1\CCSc2ccc(Br)cc21.
What is the InChIKey of [(E)-(6-bromo-2,3-dihydrothiochromen-4-ylidene)amino]thiourea?
The InChIKey is LKVHNQCLMDNZFP-MDWZMJQESA-N. The full InChI is InChI=1S/C10H10BrN3S2/c11-6-1-2-9-7(5-6)8(3-4-16-9)13-14-10(12)15/h1-2,5H,3-4H2,(H3,12,14,15)/b13-8+.
What are the key properties of [(E)-(6-bromo-2,3-dihydrothiochromen-4-ylidene)amino]thiourea?
[(E)-(6-bromo-2,3-dihydrothiochromen-4-ylidene)amino]thiourea has a molecular weight of 316.25 g/mol, XLogP of 2.48, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-(6-bromo-2,3-dihydrothiochromen-4-ylidene)amino]thiourea is sourced from PubChem (CID 25234563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).