[(Z)-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-fluoro-2,3-dihydrochromen-4-ylidene]amino]thiourea

C19H18FN3O3S — CID 7340187

IUPAC[(Z)-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-fluoro-2,3-dihydrochromen-4-ylidene]amino]thiourea
SMILESNC(=S)N/N=C1/C[C@@H](c2ccc3c(c2)OCCCO3)Oc2ccc(F)cc21
InChIInChI=1S/C19H18FN3O3S/c20-12-3-5-15-13(9-12)14(22-23-19(21)27)10-17(26-15)11-2-4-16-18(8-11)25-7-1-6-24-16/h2-5,8-9,17H,1,6-7,10H2,(H3,21,23,27)/b22-14-/t17-/m0/s1
InChIKeyKZXMQMPRSMZAFD-CPEHUTGBSA-N
MW387.44 g/mol
LogP3.05
Rot. Bonds2

About [(Z)-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-fluoro-2,3-dihydrochromen-4-ylidene]amino]thiourea

[(Z)-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-fluoro-2,3-dihydrochromen-4-ylidene]amino]thiourea (PubChem CID 7340187) has the molecular formula C19H18FN3O3S and a molecular weight of 387.44 g/mol. Its IUPAC name is [(Z)-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-fluoro-2,3-dihydrochromen-4-ylidene]amino]thiourea.

Molecular Properties

Compound Name[(Z)-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-fluoro-2,3-dihydrochromen-4-ylidene]amino]thiourea
PubChem CID7340187
Molecular FormulaC19H18FN3O3S
Molecular Weight387.44 g/mol
Exact Mass387.11
IUPAC Name[(Z)-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-fluoro-2,3-dihydrochromen-4-ylidene]amino]thiourea
SMILESNC(=S)N/N=C1/C[C@@H](c2ccc3c(c2)OCCCO3)Oc2ccc(F)cc21
InChIInChI=1S/C19H18FN3O3S/c20-12-3-5-15-13(9-12)14(22-23-19(21)27)10-17(26-15)11-2-4-16-18(8-11)25-7-1-6-24-16/h2-5,8-9,17H,1,6-7,10H2,(H3,21,23,27)/b22-14-/t17-/m0/s1
InChIKeyKZXMQMPRSMZAFD-CPEHUTGBSA-N
XLogP3.05
TPSA78.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.44
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-methyl-2,3-dihydrochromen-4-ylidene]amino]thiourea
CID 3733283
(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-fluoro-2,3-dihydrochromen-4-one
CID 692769
[(E)-(6-fluoro-2-phenyl-2,3-dihydrochromen-4-ylidene)amino]urea
CID 23660880
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-[hydroxy(oxido)amino]-2,3-dihydrochromen-4-one
CID 163139277
N-[[(2R)-2-phenyl-2,3-dihydrochromen-4-ylidene]amino]-1,3-benzodioxole-5-carboxamide
CID 7412982
N-[(E)-(2-phenyl-2,3-dihydrochromen-4-ylidene)amino]-1,3-benzodioxole-5-carboxamide
CID 42912492
[(7-bromo-2,3-dihydrochromen-4-ylidene)amino]thiourea
CID 91410710
1-[(6-fluoro-2,3-dihydrochromen-4-ylidene)amino]-3-phenylthiourea
CID 5138245
[(Z)-2,3-dihydrochromen-4-ylideneamino]thiourea
CID 25234557
[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-(5-fluoro-1-benzothiophen-2-yl)methanone
CID 9490251
1-methyl-3-[(Z)-(2-phenyl-2,3-dihydrochromen-4-ylidene)amino]thiourea
CID 5387434
(2,3-dihydrobenzo[f]chromen-1-ylideneamino)thiourea
CID 2806980

Frequently Asked Questions

What is the IUPAC name of [(Z)-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-fluoro-2,3-dihydrochromen-4-ylidene]amino]thiourea?
The IUPAC name of [(Z)-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-fluoro-2,3-dihydrochromen-4-ylidene]amino]thiourea (CID 7340187) is [(Z)-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-fluoro-2,3-dihydrochromen-4-ylidene]amino]thiourea.
What is the SMILES notation for [(Z)-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-fluoro-2,3-dihydrochromen-4-ylidene]amino]thiourea?
The canonical SMILES for [(Z)-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-fluoro-2,3-dihydrochromen-4-ylidene]amino]thiourea is NC(=S)N/N=C1/C[C@@H](c2ccc3c(c2)OCCCO3)Oc2ccc(F)cc21.
What is the InChIKey of [(Z)-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-fluoro-2,3-dihydrochromen-4-ylidene]amino]thiourea?
The InChIKey is KZXMQMPRSMZAFD-CPEHUTGBSA-N. The full InChI is InChI=1S/C19H18FN3O3S/c20-12-3-5-15-13(9-12)14(22-23-19(21)27)10-17(26-15)11-2-4-16-18(8-11)25-7-1-6-24-16/h2-5,8-9,17H,1,6-7,10H2,(H3,21,23,27)/b22-14-/t17-/m0/s1.
What are the key properties of [(Z)-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-fluoro-2,3-dihydrochromen-4-ylidene]amino]thiourea?
[(Z)-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-fluoro-2,3-dihydrochromen-4-ylidene]amino]thiourea has a molecular weight of 387.44 g/mol, XLogP of 3.05, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-fluoro-2,3-dihydrochromen-4-ylidene]amino]thiourea is sourced from PubChem (CID 7340187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).