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

C15H20ClN3O2S — CID 9235646

IUPAC1-tert-butyl-3-[(Z)-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylideneamino]thiourea
SMILESCC(C)(C)NC(=S)N/N=C\c1cc(Cl)c2c(c1)OCCCO2
InChIInChI=1S/C15H20ClN3O2S/c1-15(2,3)18-14(22)19-17-9-10-7-11(16)13-12(8-10)20-5-4-6-21-13/h7-9H,4-6H2,1-3H3,(H2,18,19,22)/b17-9-
InChIKeyICTCTMDDRJFEAK-MFOYZWKCSA-N
MW341.86 g/mol
LogP3.10
Rot. Bonds2

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

1-tert-butyl-3-[(Z)-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylideneamino]thiourea (PubChem CID 9235646) has the molecular formula C15H20ClN3O2S and a molecular weight of 341.86 g/mol. Its IUPAC name is 1-tert-butyl-3-[(Z)-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylideneamino]thiourea.

Molecular Properties

Compound Name1-tert-butyl-3-[(Z)-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylideneamino]thiourea
PubChem CID9235646
Molecular FormulaC15H20ClN3O2S
Molecular Weight341.86 g/mol
Exact Mass341.10
IUPAC Name1-tert-butyl-3-[(Z)-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylideneamino]thiourea
SMILESCC(C)(C)NC(=S)N/N=C\c1cc(Cl)c2c(c1)OCCCO2
InChIInChI=1S/C15H20ClN3O2S/c1-15(2,3)18-14(22)19-17-9-10-7-11(16)13-12(8-10)20-5-4-6-21-13/h7-9H,4-6H2,1-3H3,(H2,18,19,22)/b17-9-
InChIKeyICTCTMDDRJFEAK-MFOYZWKCSA-N
XLogP3.10
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.86
LogP ≤ 53.10
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-[(Z)-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylideneamino]-3-propan-2-ylthiourea
CID 9217044
1-tert-butyl-3-[[(E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)prop-2-enoyl]amino]thiourea
CID 9425987
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
N-[(Z)-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylideneamino]-2-methylaniline
CID 9142531
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)-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylideneamino]-2-(2-oxoazepan-1-yl)acetamide
CID 9294856
1-tert-butyl-3-[(4-hydroxyphenyl)methylideneamino]thiourea
CID 2725308

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-[(Z)-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylideneamino]thiourea?
The IUPAC name of 1-tert-butyl-3-[(Z)-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylideneamino]thiourea (CID 9235646) is 1-tert-butyl-3-[(Z)-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylideneamino]thiourea.
What is the SMILES notation for 1-tert-butyl-3-[(Z)-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylideneamino]thiourea?
The canonical SMILES for 1-tert-butyl-3-[(Z)-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylideneamino]thiourea is CC(C)(C)NC(=S)N/N=C\c1cc(Cl)c2c(c1)OCCCO2.
What is the InChIKey of 1-tert-butyl-3-[(Z)-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylideneamino]thiourea?
The InChIKey is ICTCTMDDRJFEAK-MFOYZWKCSA-N. The full InChI is InChI=1S/C15H20ClN3O2S/c1-15(2,3)18-14(22)19-17-9-10-7-11(16)13-12(8-10)20-5-4-6-21-13/h7-9H,4-6H2,1-3H3,(H2,18,19,22)/b17-9-.
What are the key properties of 1-tert-butyl-3-[(Z)-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylideneamino]thiourea?
1-tert-butyl-3-[(Z)-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylideneamino]thiourea has a molecular weight of 341.86 g/mol, XLogP of 3.10, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-[(Z)-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylideneamino]thiourea is sourced from PubChem (CID 9235646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).