1-(6-chloro-2,2-dimethyl-3H-1,4-benzoxazin-4-yl)-3-(3-cyanophenyl)thiourea

C18H17ClN4OS — CID 155539129

IUPAC1-(6-chloro-2,2-dimethyl-3H-1,4-benzoxazin-4-yl)-3-(3-cyanophenyl)thiourea
SMILESCC1(C)CN(NC(=S)Nc2cccc(C#N)c2)c2cc(Cl)ccc2O1
InChIInChI=1S/C18H17ClN4OS/c1-18(2)11-23(15-9-13(19)6-7-16(15)24-18)22-17(25)21-14-5-3-4-12(8-14)10-20/h3-9H,11H2,1-2H3,(H2,21,22,25)
InChIKeyVNXAHPKAHJQIQS-UHFFFAOYSA-N
MW372.88 g/mol
LogP4.09
Rot. Bonds2

About 1-(6-chloro-2,2-dimethyl-3H-1,4-benzoxazin-4-yl)-3-(3-cyanophenyl)thiourea

1-(6-chloro-2,2-dimethyl-3H-1,4-benzoxazin-4-yl)-3-(3-cyanophenyl)thiourea (PubChem CID 155539129) has the molecular formula C18H17ClN4OS and a molecular weight of 372.88 g/mol. Its IUPAC name is 1-(6-chloro-2,2-dimethyl-3H-1,4-benzoxazin-4-yl)-3-(3-cyanophenyl)thiourea.

Molecular Properties

Compound Name1-(6-chloro-2,2-dimethyl-3H-1,4-benzoxazin-4-yl)-3-(3-cyanophenyl)thiourea
PubChem CID155539129
Molecular FormulaC18H17ClN4OS
Molecular Weight372.88 g/mol
Exact Mass372.08
IUPAC Name1-(6-chloro-2,2-dimethyl-3H-1,4-benzoxazin-4-yl)-3-(3-cyanophenyl)thiourea
SMILESCC1(C)CN(NC(=S)Nc2cccc(C#N)c2)c2cc(Cl)ccc2O1
InChIInChI=1S/C18H17ClN4OS/c1-18(2)11-23(15-9-13(19)6-7-16(15)24-18)22-17(25)21-14-5-3-4-12(8-14)10-20/h3-9H,11H2,1-2H3,(H2,21,22,25)
InChIKeyVNXAHPKAHJQIQS-UHFFFAOYSA-N
XLogP4.09
TPSA60.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.88
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-[(4S)-6-chloro-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-(3-cyanophenyl)thiourea
CID 87928673
1-(4-chloro-2-methylphenyl)-3-(3-cyanophenyl)thiourea
CID 46924121
1-(3-cyanophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)thiourea
CID 53489119
1-(3-cyanophenyl)-3-propylthiourea
CID 7941260
1-(3-cyanophenyl)-3-[3-(dimethylsulfamoyl)phenyl]thiourea
CID 8614863
1-(4-chlorophenyl)-3-(3-cyanophenyl)urea
CID 721971
1-(3-cyanophenyl)-3-prop-2-enylthiourea
CID 4601602
1-(6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)-3-phenylthiourea
CID 19373590
1-(3-cyanophenyl)-3-(2,3-dimethylphenyl)thiourea
CID 7941256
1-[[1-(4-chlorophenyl)cyclopropyl]methyl]-3-(3-cyanophenyl)urea
CID 113214561
1-(2-amino-5-chlorophenyl)-3-(3-cyanophenyl)urea
CID 43245874
1-N-(3-chlorophenyl)-4-N-(3-cyanophenyl)benzene-1,4-dicarboxamide
CID 109049974

Frequently Asked Questions

What is the IUPAC name of 1-(6-chloro-2,2-dimethyl-3H-1,4-benzoxazin-4-yl)-3-(3-cyanophenyl)thiourea?
The IUPAC name of 1-(6-chloro-2,2-dimethyl-3H-1,4-benzoxazin-4-yl)-3-(3-cyanophenyl)thiourea (CID 155539129) is 1-(6-chloro-2,2-dimethyl-3H-1,4-benzoxazin-4-yl)-3-(3-cyanophenyl)thiourea.
What is the SMILES notation for 1-(6-chloro-2,2-dimethyl-3H-1,4-benzoxazin-4-yl)-3-(3-cyanophenyl)thiourea?
The canonical SMILES for 1-(6-chloro-2,2-dimethyl-3H-1,4-benzoxazin-4-yl)-3-(3-cyanophenyl)thiourea is CC1(C)CN(NC(=S)Nc2cccc(C#N)c2)c2cc(Cl)ccc2O1.
What is the InChIKey of 1-(6-chloro-2,2-dimethyl-3H-1,4-benzoxazin-4-yl)-3-(3-cyanophenyl)thiourea?
The InChIKey is VNXAHPKAHJQIQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN4OS/c1-18(2)11-23(15-9-13(19)6-7-16(15)24-18)22-17(25)21-14-5-3-4-12(8-14)10-20/h3-9H,11H2,1-2H3,(H2,21,22,25).
What are the key properties of 1-(6-chloro-2,2-dimethyl-3H-1,4-benzoxazin-4-yl)-3-(3-cyanophenyl)thiourea?
1-(6-chloro-2,2-dimethyl-3H-1,4-benzoxazin-4-yl)-3-(3-cyanophenyl)thiourea has a molecular weight of 372.88 g/mol, XLogP of 4.09, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-chloro-2,2-dimethyl-3H-1,4-benzoxazin-4-yl)-3-(3-cyanophenyl)thiourea is sourced from PubChem (CID 155539129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).