[(6-hydroxy-3-methyl-1,2-benzoxazol-7-yl)methylideneamino]thiourea

C10H10N4O2S — CID 168536010

IUPAC[(6-hydroxy-3-methyl-1,2-benzoxazol-7-yl)methylideneamino]thiourea
SMILESCc1noc2c(C=NNC(N)=S)c(O)ccc12
InChIInChI=1S/C10H10N4O2S/c1-5-6-2-3-8(15)7(9(6)16-14-5)4-12-13-10(11)17/h2-4,15H,1H3,(H3,11,13,17)
InChIKeyAAGGKLSFHRCYSB-UHFFFAOYSA-N
MW250.28 g/mol
LogP1.01
Rot. Bonds2

About [(6-hydroxy-3-methyl-1,2-benzoxazol-7-yl)methylideneamino]thiourea

[(6-hydroxy-3-methyl-1,2-benzoxazol-7-yl)methylideneamino]thiourea (PubChem CID 168536010) has the molecular formula C10H10N4O2S and a molecular weight of 250.28 g/mol. Its IUPAC name is [(6-hydroxy-3-methyl-1,2-benzoxazol-7-yl)methylideneamino]thiourea.

Molecular Properties

Compound Name[(6-hydroxy-3-methyl-1,2-benzoxazol-7-yl)methylideneamino]thiourea
PubChem CID168536010
Molecular FormulaC10H10N4O2S
Molecular Weight250.28 g/mol
Exact Mass250.05
IUPAC Name[(6-hydroxy-3-methyl-1,2-benzoxazol-7-yl)methylideneamino]thiourea
SMILESCc1noc2c(C=NNC(N)=S)c(O)ccc12
InChIInChI=1S/C10H10N4O2S/c1-5-6-2-3-8(15)7(9(6)16-14-5)4-12-13-10(11)17/h2-4,15H,1H3,(H3,11,13,17)
InChIKeyAAGGKLSFHRCYSB-UHFFFAOYSA-N
XLogP1.01
TPSA96.67 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.28
LogP ≤ 51.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'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

[(Z)-(10-methylanthracen-9-yl)methylideneamino]thiourea
CID 126008593
[(2,6-difluoro-3-hydroxyphenyl)methylideneamino]thiourea
CID 168536553
[(Z)-(5-methylthiophen-2-yl)methylideneamino]thiourea
CID 5396200
[(E)-(5-methylthiophen-2-yl)methylideneamino]thiourea
CID 5363938
[(3-amino-4-methyl-2-pyridinyl)methylideneamino]thiourea
CID 3035749
[[2-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]methylideneamino]thiourea
CID 168536260
(furan-3-ylmethylideneamino)thiourea
CID 71406800
[(3,4-dihydroxyphenyl)methylideneamino]thiourea
CID 681134
(acridin-9-ylmethylideneamino)thiourea
CID 71356820
[(E)-acridin-9-ylmethylideneamino]thiourea
CID 127261622
[(5-methoxy-1,3-dimethylpyrazol-4-yl)methylideneamino]thiourea
CID 104860902
[(Z)-[2-hydroxy-5-(3-methylphenyl)phenyl]methylideneamino]thiourea
CID 136657265

Frequently Asked Questions

What is the IUPAC name of [(6-hydroxy-3-methyl-1,2-benzoxazol-7-yl)methylideneamino]thiourea?
The IUPAC name of [(6-hydroxy-3-methyl-1,2-benzoxazol-7-yl)methylideneamino]thiourea (CID 168536010) is [(6-hydroxy-3-methyl-1,2-benzoxazol-7-yl)methylideneamino]thiourea.
What is the SMILES notation for [(6-hydroxy-3-methyl-1,2-benzoxazol-7-yl)methylideneamino]thiourea?
The canonical SMILES for [(6-hydroxy-3-methyl-1,2-benzoxazol-7-yl)methylideneamino]thiourea is Cc1noc2c(C=NNC(N)=S)c(O)ccc12.
What is the InChIKey of [(6-hydroxy-3-methyl-1,2-benzoxazol-7-yl)methylideneamino]thiourea?
The InChIKey is AAGGKLSFHRCYSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N4O2S/c1-5-6-2-3-8(15)7(9(6)16-14-5)4-12-13-10(11)17/h2-4,15H,1H3,(H3,11,13,17).
What are the key properties of [(6-hydroxy-3-methyl-1,2-benzoxazol-7-yl)methylideneamino]thiourea?
[(6-hydroxy-3-methyl-1,2-benzoxazol-7-yl)methylideneamino]thiourea has a molecular weight of 250.28 g/mol, XLogP of 1.01, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(6-hydroxy-3-methyl-1,2-benzoxazol-7-yl)methylideneamino]thiourea is sourced from PubChem (CID 168536010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).