1-[(7-hydroxy-3,6-dihydro-2H-[1,4]dioxino[2,3-f]indol-8-yl)imino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea

C16H18N4O4S — CID 135733278

IUPAC1-[(7-hydroxy-3,6-dihydro-2H-[1,4]dioxino[2,3-f]indol-8-yl)imino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
SMILESOc1[nH]c2cc3c(cc2c1/N=N/C(=S)NC[C@@H]1CCCO1)OCCO3
InChIInChI=1S/C16H18N4O4S/c21-15-14(19-20-16(25)17-8-9-2-1-3-22-9)10-6-12-13(7-11(10)18-15)24-5-4-23-12/h6-7,9,18,21H,1-5,8H2,(H,17,25)/b20-19+/t9-/m0/s1
InChIKeyKMAOUAZQLJCQMM-BUCDZPDJSA-N
MW362.41 g/mol
LogP2.78
Rot. Bonds3

About 1-[(7-hydroxy-3,6-dihydro-2H-[1,4]dioxino[2,3-f]indol-8-yl)imino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea

1-[(7-hydroxy-3,6-dihydro-2H-[1,4]dioxino[2,3-f]indol-8-yl)imino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea (PubChem CID 135733278) has the molecular formula C16H18N4O4S and a molecular weight of 362.41 g/mol. Its IUPAC name is 1-[(7-hydroxy-3,6-dihydro-2H-[1,4]dioxino[2,3-f]indol-8-yl)imino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea.

Molecular Properties

Compound Name1-[(7-hydroxy-3,6-dihydro-2H-[1,4]dioxino[2,3-f]indol-8-yl)imino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
PubChem CID135733278
Molecular FormulaC16H18N4O4S
Molecular Weight362.41 g/mol
Exact Mass362.10
IUPAC Name1-[(7-hydroxy-3,6-dihydro-2H-[1,4]dioxino[2,3-f]indol-8-yl)imino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
SMILESOc1[nH]c2cc3c(cc2c1/N=N/C(=S)NC[C@@H]1CCCO1)OCCO3
InChIInChI=1S/C16H18N4O4S/c21-15-14(19-20-16(25)17-8-9-2-1-3-22-9)10-6-12-13(7-11(10)18-15)24-5-4-23-12/h6-7,9,18,21H,1-5,8H2,(H,17,25)/b20-19+/t9-/m0/s1
InChIKeyKMAOUAZQLJCQMM-BUCDZPDJSA-N
XLogP2.78
TPSA100.46 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.41
LogP ≤ 52.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(oxolan-2-ylmethyl)thiourea
CID 2955102
1-cyclopentyl-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 1146412
1-[(4-fluorophenyl)methyl]-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]-3-(oxolan-2-ylmethyl)thiourea
CID 3176226
diethyl-[2-[2-hydroxy-3-[[(2S)-oxolan-2-yl]methylcarbamothioyldiazenyl]indol-1-yl]ethyl]azanium
CID 135722946
1,3-bis(oxolan-2-ylmethyl)thiourea
CID 19653607
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[[(2R)-oxolan-2-yl]methyl]urea
CID 27474064
1-[(5-fluoro-2-hydroxy-1H-indol-3-yl)imino]-3-(2-morpholin-4-ium-4-ylethyl)thiourea
CID 135612456
1-[(4-methoxyphenyl)methyl]-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 1146541
1-(furan-2-ylmethyl)-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 1146318
8-[(2-nitrophenyl)diazenyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-f]indol-7-ol
CID 135755077
1-(1,3-benzodioxol-5-yl)-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 8619202
1-[[(2S)-oxolan-2-yl]methyl]-3-(thiophen-2-ylmethyl)thiourea
CID 970924

Frequently Asked Questions

What is the IUPAC name of 1-[(7-hydroxy-3,6-dihydro-2H-[1,4]dioxino[2,3-f]indol-8-yl)imino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea?
The IUPAC name of 1-[(7-hydroxy-3,6-dihydro-2H-[1,4]dioxino[2,3-f]indol-8-yl)imino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea (CID 135733278) is 1-[(7-hydroxy-3,6-dihydro-2H-[1,4]dioxino[2,3-f]indol-8-yl)imino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea.
What is the SMILES notation for 1-[(7-hydroxy-3,6-dihydro-2H-[1,4]dioxino[2,3-f]indol-8-yl)imino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea?
The canonical SMILES for 1-[(7-hydroxy-3,6-dihydro-2H-[1,4]dioxino[2,3-f]indol-8-yl)imino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea is Oc1[nH]c2cc3c(cc2c1/N=N/C(=S)NC[C@@H]1CCCO1)OCCO3.
What is the InChIKey of 1-[(7-hydroxy-3,6-dihydro-2H-[1,4]dioxino[2,3-f]indol-8-yl)imino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea?
The InChIKey is KMAOUAZQLJCQMM-BUCDZPDJSA-N. The full InChI is InChI=1S/C16H18N4O4S/c21-15-14(19-20-16(25)17-8-9-2-1-3-22-9)10-6-12-13(7-11(10)18-15)24-5-4-23-12/h6-7,9,18,21H,1-5,8H2,(H,17,25)/b20-19+/t9-/m0/s1.
What are the key properties of 1-[(7-hydroxy-3,6-dihydro-2H-[1,4]dioxino[2,3-f]indol-8-yl)imino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea?
1-[(7-hydroxy-3,6-dihydro-2H-[1,4]dioxino[2,3-f]indol-8-yl)imino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea has a molecular weight of 362.41 g/mol, XLogP of 2.78, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(7-hydroxy-3,6-dihydro-2H-[1,4]dioxino[2,3-f]indol-8-yl)imino]-3-[[(2S)-oxolan-2-yl]methyl]thiourea is sourced from PubChem (CID 135733278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).