1-[(Z)-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylideneamino]-3-propan-2-ylthiourea

C14H18ClN3O2S — CID 9217044

IUPAC1-[(Z)-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylideneamino]-3-propan-2-ylthiourea
SMILESCC(C)NC(=S)N/N=C\c1cc(Cl)c2c(c1)OCCCO2
InChIInChI=1S/C14H18ClN3O2S/c1-9(2)17-14(21)18-16-8-10-6-11(15)13-12(7-10)19-4-3-5-20-13/h6-9H,3-5H2,1-2H3,(H2,17,18,21)/b16-8-
InChIKeyKRHBQKPRWOXISJ-PXNMLYILSA-N
MW327.84 g/mol
LogP2.71
Rot. Bonds3

About 1-[(Z)-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylideneamino]-3-propan-2-ylthiourea

1-[(Z)-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylideneamino]-3-propan-2-ylthiourea (PubChem CID 9217044) has the molecular formula C14H18ClN3O2S and a molecular weight of 327.84 g/mol. Its IUPAC name is 1-[(Z)-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylideneamino]-3-propan-2-ylthiourea.

Molecular Properties

Compound Name1-[(Z)-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylideneamino]-3-propan-2-ylthiourea
PubChem CID9217044
Molecular FormulaC14H18ClN3O2S
Molecular Weight327.84 g/mol
Exact Mass327.08
IUPAC Name1-[(Z)-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylideneamino]-3-propan-2-ylthiourea
SMILESCC(C)NC(=S)N/N=C\c1cc(Cl)c2c(c1)OCCCO2
InChIInChI=1S/C14H18ClN3O2S/c1-9(2)17-14(21)18-16-8-10-6-11(15)13-12(7-10)19-4-3-5-20-13/h6-9H,3-5H2,1-2H3,(H2,17,18,21)/b16-8-
InChIKeyKRHBQKPRWOXISJ-PXNMLYILSA-N
XLogP2.71
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.84
LogP ≤ 52.71
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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Related Compounds

1-tert-butyl-3-[(Z)-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylideneamino]thiourea
CID 9235646
N-[(Z)-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylideneamino]-2-methylbenzamide
CID 9295869
N-[(Z)-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylideneamino]-4-methylaniline
CID 9211300
methyl N-[(Z)-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylideneamino]carbamate
CID 9143039
N-[(Z)-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylideneamino]-5-ethyl-4-methylthiophene-2-carboxamide
CID 9294090
1-[(Z)-(7-chloro-1,3-benzodioxol-5-yl)methylideneamino]-3-(4-fluorophenyl)thiourea
CID 9145688
N-[(Z)-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylideneamino]-4-nitrobenzamide
CID 9194702
2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylideneamino]guanidine
CID 73146438
N-[(Z)-(7-chloro-1,3-benzodioxol-5-yl)methylideneamino]-3-methylbutanamide
CID 9154143
N-[(Z)-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylideneamino]-2-(2-oxoazepan-1-yl)acetamide
CID 9294856
N-[(Z)-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylideneamino]-2-methylaniline
CID 9142531
N-[(Z)-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylideneamino]-4-ethylbenzamide
CID 9180295

Frequently Asked Questions

What is the IUPAC name of 1-[(Z)-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylideneamino]-3-propan-2-ylthiourea?
The IUPAC name of 1-[(Z)-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylideneamino]-3-propan-2-ylthiourea (CID 9217044) is 1-[(Z)-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylideneamino]-3-propan-2-ylthiourea.
What is the SMILES notation for 1-[(Z)-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylideneamino]-3-propan-2-ylthiourea?
The canonical SMILES for 1-[(Z)-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylideneamino]-3-propan-2-ylthiourea is CC(C)NC(=S)N/N=C\c1cc(Cl)c2c(c1)OCCCO2.
What is the InChIKey of 1-[(Z)-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylideneamino]-3-propan-2-ylthiourea?
The InChIKey is KRHBQKPRWOXISJ-PXNMLYILSA-N. The full InChI is InChI=1S/C14H18ClN3O2S/c1-9(2)17-14(21)18-16-8-10-6-11(15)13-12(7-10)19-4-3-5-20-13/h6-9H,3-5H2,1-2H3,(H2,17,18,21)/b16-8-.
What are the key properties of 1-[(Z)-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylideneamino]-3-propan-2-ylthiourea?
1-[(Z)-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylideneamino]-3-propan-2-ylthiourea has a molecular weight of 327.84 g/mol, XLogP of 2.71, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(Z)-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylideneamino]-3-propan-2-ylthiourea is sourced from PubChem (CID 9217044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).