[(7-bromo-2,3-dihydrochromen-4-ylidene)amino]thiourea

C10H10BrN3OS — CID 91410710

IUPAC[(7-bromo-2,3-dihydrochromen-4-ylidene)amino]thiourea
SMILESNC(=S)NN=C1CCOc2cc(Br)ccc21
InChIInChI=1S/C10H10BrN3OS/c11-6-1-2-7-8(13-14-10(12)16)3-4-15-9(7)5-6/h1-2,5H,3-4H2,(H3,12,14,16)
InChIKeyAJPCVNBPFNEVNJ-UHFFFAOYSA-N
MW300.18 g/mol
LogP1.77
Rot. Bonds1

About [(7-bromo-2,3-dihydrochromen-4-ylidene)amino]thiourea

[(7-bromo-2,3-dihydrochromen-4-ylidene)amino]thiourea (PubChem CID 91410710) has the molecular formula C10H10BrN3OS and a molecular weight of 300.18 g/mol. Its IUPAC name is [(7-bromo-2,3-dihydrochromen-4-ylidene)amino]thiourea.

Molecular Properties

Compound Name[(7-bromo-2,3-dihydrochromen-4-ylidene)amino]thiourea
PubChem CID91410710
Molecular FormulaC10H10BrN3OS
Molecular Weight300.18 g/mol
Exact Mass298.97
IUPAC Name[(7-bromo-2,3-dihydrochromen-4-ylidene)amino]thiourea
SMILESNC(=S)NN=C1CCOc2cc(Br)ccc21
InChIInChI=1S/C10H10BrN3OS/c11-6-1-2-7-8(13-14-10(12)16)3-4-15-9(7)5-6/h1-2,5H,3-4H2,(H3,12,14,16)
InChIKeyAJPCVNBPFNEVNJ-UHFFFAOYSA-N
XLogP1.77
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.18
LogP ≤ 51.77
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-dihydrochromen-4-ylideneamino]thiourea
CID 25234557
[(2,7-dibromofluoren-9-ylidene)amino]thiourea
CID 3032999
[(Z)-(2-oxooxolan-3-ylidene)amino]thiourea
CID 45490185
(2,3-dihydrobenzo[f]chromen-1-ylideneamino)thiourea
CID 2806980
[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-methyl-2,3-dihydrochromen-4-ylidene]amino]thiourea
CID 3733283
(Z)-8-bromo-N-(4-methylpiperazin-1-yl)-3,4-dihydro-2H-1-benzoxepin-5-imine
CID 167766293
[[2-(6-bromo-4H-1,3-benzodioxin-8-yl)-7-methyl-2,3-dihydrochromen-4-ylidene]amino]thiourea
CID 4967809
N-[(7-fluoro-2,3-dihydrochromen-4-ylidene)amino]propanamide
CID 134557137
N-[(Z)-2,3-dihydrochromen-4-ylideneamino]cyclohexanecarboxamide
CID 9465772
8-bromo-4,5-dihydro-2H-[1]benzoxepino[5,4-c]pyrazole-3-carboxamide
CID 82252609
1-(2,3-dihydrochromen-4-ylideneamino)-3-(2-fluorophenyl)thiourea
CID 8978703
[(Z)-6,7-dihydro-5H-1-benzothiophen-4-ylideneamino]thiourea
CID 65211711

Frequently Asked Questions

What is the IUPAC name of [(7-bromo-2,3-dihydrochromen-4-ylidene)amino]thiourea?
The IUPAC name of [(7-bromo-2,3-dihydrochromen-4-ylidene)amino]thiourea (CID 91410710) is [(7-bromo-2,3-dihydrochromen-4-ylidene)amino]thiourea.
What is the SMILES notation for [(7-bromo-2,3-dihydrochromen-4-ylidene)amino]thiourea?
The canonical SMILES for [(7-bromo-2,3-dihydrochromen-4-ylidene)amino]thiourea is NC(=S)NN=C1CCOc2cc(Br)ccc21.
What is the InChIKey of [(7-bromo-2,3-dihydrochromen-4-ylidene)amino]thiourea?
The InChIKey is AJPCVNBPFNEVNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrN3OS/c11-6-1-2-7-8(13-14-10(12)16)3-4-15-9(7)5-6/h1-2,5H,3-4H2,(H3,12,14,16).
What are the key properties of [(7-bromo-2,3-dihydrochromen-4-ylidene)amino]thiourea?
[(7-bromo-2,3-dihydrochromen-4-ylidene)amino]thiourea has a molecular weight of 300.18 g/mol, XLogP of 1.77, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(7-bromo-2,3-dihydrochromen-4-ylidene)amino]thiourea is sourced from PubChem (CID 91410710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).