1-tert-butyl-3-[[(E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)prop-2-enoyl]amino]thiourea

C17H22ClN3O3S — CID 9425987

IUPAC1-tert-butyl-3-[[(E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)prop-2-enoyl]amino]thiourea
SMILESCC(C)(C)NC(=S)NNC(=O)/C=C/c1cc(Cl)c2c(c1)OCCCO2
InChIInChI=1S/C17H22ClN3O3S/c1-17(2,3)19-16(25)21-20-14(22)6-5-11-9-12(18)15-13(10-11)23-7-4-8-24-15/h5-6,9-10H,4,7-8H2,1-3H3,(H,20,22)(H2,19,21,25)/b6-5+
InChIKeyGQHJSAYBXXIKNV-AATRIKPKSA-N
MW383.90 g/mol
LogP2.81
Rot. Bonds2

About 1-tert-butyl-3-[[(E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)prop-2-enoyl]amino]thiourea

1-tert-butyl-3-[[(E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)prop-2-enoyl]amino]thiourea (PubChem CID 9425987) has the molecular formula C17H22ClN3O3S and a molecular weight of 383.90 g/mol. Its IUPAC name is 1-tert-butyl-3-[[(E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)prop-2-enoyl]amino]thiourea.

Molecular Properties

Compound Name1-tert-butyl-3-[[(E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)prop-2-enoyl]amino]thiourea
PubChem CID9425987
Molecular FormulaC17H22ClN3O3S
Molecular Weight383.90 g/mol
Exact Mass383.11
IUPAC Name1-tert-butyl-3-[[(E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)prop-2-enoyl]amino]thiourea
SMILESCC(C)(C)NC(=S)NNC(=O)/C=C/c1cc(Cl)c2c(c1)OCCCO2
InChIInChI=1S/C17H22ClN3O3S/c1-17(2,3)19-16(25)21-20-14(22)6-5-11-9-12(18)15-13(10-11)23-7-4-8-24-15/h5-6,9-10H,4,7-8H2,1-3H3,(H,20,22)(H2,19,21,25)/b6-5+
InChIKeyGQHJSAYBXXIKNV-AATRIKPKSA-N
XLogP2.81
TPSA71.62 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.90
LogP ≤ 52.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_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

1-tert-butyl-3-[[(E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoyl]amino]thiourea
CID 9425934
1-tert-butyl-3-[(Z)-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylideneamino]thiourea
CID 9235646
1-[[(E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoyl]amino]-3-(2-fluorophenyl)thiourea
CID 9427837
(E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N',N'-dimethylprop-2-enehydrazide
CID 9180339
(E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-(4-methylpiperazin-1-yl)prop-2-enamide
CID 9205811
(E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoic acid
CID 6235455
(E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[(1S)-1-(4-fluorophenyl)ethyl]prop-2-enamide
CID 9426614
(E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-(2-hydroxy-4-methylphenyl)prop-2-enamide
CID 9370345
N'-[(E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoyl]furan-2-carbohydrazide
CID 9428090
3-chloro-N'-[(E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoyl]benzohydrazide
CID 9428053
(E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-cyclopropylprop-2-enamide
CID 9427484
(E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(2-hydroxyethyl)prop-2-enamide
CID 78794635

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-[[(E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)prop-2-enoyl]amino]thiourea?
The IUPAC name of 1-tert-butyl-3-[[(E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)prop-2-enoyl]amino]thiourea (CID 9425987) is 1-tert-butyl-3-[[(E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)prop-2-enoyl]amino]thiourea.
What is the SMILES notation for 1-tert-butyl-3-[[(E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)prop-2-enoyl]amino]thiourea?
The canonical SMILES for 1-tert-butyl-3-[[(E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)prop-2-enoyl]amino]thiourea is CC(C)(C)NC(=S)NNC(=O)/C=C/c1cc(Cl)c2c(c1)OCCCO2.
What is the InChIKey of 1-tert-butyl-3-[[(E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)prop-2-enoyl]amino]thiourea?
The InChIKey is GQHJSAYBXXIKNV-AATRIKPKSA-N. The full InChI is InChI=1S/C17H22ClN3O3S/c1-17(2,3)19-16(25)21-20-14(22)6-5-11-9-12(18)15-13(10-11)23-7-4-8-24-15/h5-6,9-10H,4,7-8H2,1-3H3,(H,20,22)(H2,19,21,25)/b6-5+.
What are the key properties of 1-tert-butyl-3-[[(E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)prop-2-enoyl]amino]thiourea?
1-tert-butyl-3-[[(E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)prop-2-enoyl]amino]thiourea has a molecular weight of 383.90 g/mol, XLogP of 2.81, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-[[(E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)prop-2-enoyl]amino]thiourea is sourced from PubChem (CID 9425987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).