1-(3-methylbutyl)-3-[3-(3-oxo-1,4-benzoxazin-4-yl)propanoylamino]thiourea

C17H24N4O3S — CID 9150470

IUPAC1-(3-methylbutyl)-3-[3-(3-oxo-1,4-benzoxazin-4-yl)propanoylamino]thiourea
SMILESCC(C)CCNC(=S)NNC(=O)CCN1C(=O)COc2ccccc21
InChIInChI=1S/C17H24N4O3S/c1-12(2)7-9-18-17(25)20-19-15(22)8-10-21-13-5-3-4-6-14(13)24-11-16(21)23/h3-6,12H,7-11H2,1-2H3,(H,19,22)(H2,18,20,25)
InChIKeyBTBWBMSGSQYUIG-UHFFFAOYSA-N
MW364.47 g/mol
LogP1.34
Rot. Bonds6

About 1-(3-methylbutyl)-3-[3-(3-oxo-1,4-benzoxazin-4-yl)propanoylamino]thiourea

1-(3-methylbutyl)-3-[3-(3-oxo-1,4-benzoxazin-4-yl)propanoylamino]thiourea (PubChem CID 9150470) has the molecular formula C17H24N4O3S and a molecular weight of 364.47 g/mol. Its IUPAC name is 1-(3-methylbutyl)-3-[3-(3-oxo-1,4-benzoxazin-4-yl)propanoylamino]thiourea.

Molecular Properties

Compound Name1-(3-methylbutyl)-3-[3-(3-oxo-1,4-benzoxazin-4-yl)propanoylamino]thiourea
PubChem CID9150470
Molecular FormulaC17H24N4O3S
Molecular Weight364.47 g/mol
Exact Mass364.16
IUPAC Name1-(3-methylbutyl)-3-[3-(3-oxo-1,4-benzoxazin-4-yl)propanoylamino]thiourea
SMILESCC(C)CCNC(=S)NNC(=O)CCN1C(=O)COc2ccccc21
InChIInChI=1S/C17H24N4O3S/c1-12(2)7-9-18-17(25)20-19-15(22)8-10-21-13-5-3-4-6-14(13)24-11-16(21)23/h3-6,12H,7-11H2,1-2H3,(H,19,22)(H2,18,20,25)
InChIKeyBTBWBMSGSQYUIG-UHFFFAOYSA-N
XLogP1.34
TPSA82.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.47
LogP ≤ 51.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-(3-methylbutyl)-3-[3-(3-oxo-1,4-benzoxazin-4-yl)propanoylamino]thiourea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(3-methylbutyl)-4-(3-oxo-1,4-benzoxazin-4-yl)butanamide
CID 42787992
1-[3-(3-oxo-1,4-benzoxazin-4-yl)propanoylamino]-3-phenylthiourea
CID 24644106
N-(3-methylbutan-2-yl)-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 46651113
N-[(2S)-1-aminopropan-2-yl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide;hydrochloride
CID 120504850
3-(3-oxo-1,4-benzoxazin-4-yl)-N-[(1S)-1-phenylethyl]propanamide
CID 6938465
4-methyl-2-[3-(3-oxo-1,4-benzoxazin-4-yl)propanoylamino]pentanoic acid
CID 82033825
N-[(2S)-6-methylheptan-2-yl]-2-(3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 26362101
2,2-dimethyl-3-[3-(3-oxo-1,4-benzoxazin-4-yl)propanoylamino]propanoic acid
CID 119249168
4-(3-oxo-1,4-benzoxazin-4-yl)-N-propan-2-ylbutanamide
CID 42787969
3-(3-oxo-1,4-benzoxazin-4-yl)-N-[(1S)-1-[(2S)-oxolan-2-yl]ethyl]propanamide
CID 35235363
3-(3-oxo-1,4-benzoxazin-4-yl)-N-[(4-propan-2-yloxyphenyl)methyl]propanamide
CID 46592990
3-(3-oxo-1,4-benzoxazin-4-yl)-N-[(2R)-1-pyrazol-1-ylpropan-2-yl]propanamide
CID 38610830

Frequently Asked Questions

What is the IUPAC name of 1-(3-methylbutyl)-3-[3-(3-oxo-1,4-benzoxazin-4-yl)propanoylamino]thiourea?
The IUPAC name of 1-(3-methylbutyl)-3-[3-(3-oxo-1,4-benzoxazin-4-yl)propanoylamino]thiourea (CID 9150470) is 1-(3-methylbutyl)-3-[3-(3-oxo-1,4-benzoxazin-4-yl)propanoylamino]thiourea.
What is the SMILES notation for 1-(3-methylbutyl)-3-[3-(3-oxo-1,4-benzoxazin-4-yl)propanoylamino]thiourea?
The canonical SMILES for 1-(3-methylbutyl)-3-[3-(3-oxo-1,4-benzoxazin-4-yl)propanoylamino]thiourea is CC(C)CCNC(=S)NNC(=O)CCN1C(=O)COc2ccccc21.
What is the InChIKey of 1-(3-methylbutyl)-3-[3-(3-oxo-1,4-benzoxazin-4-yl)propanoylamino]thiourea?
The InChIKey is BTBWBMSGSQYUIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4O3S/c1-12(2)7-9-18-17(25)20-19-15(22)8-10-21-13-5-3-4-6-14(13)24-11-16(21)23/h3-6,12H,7-11H2,1-2H3,(H,19,22)(H2,18,20,25).
What are the key properties of 1-(3-methylbutyl)-3-[3-(3-oxo-1,4-benzoxazin-4-yl)propanoylamino]thiourea?
1-(3-methylbutyl)-3-[3-(3-oxo-1,4-benzoxazin-4-yl)propanoylamino]thiourea has a molecular weight of 364.47 g/mol, XLogP of 1.34, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylbutyl)-3-[3-(3-oxo-1,4-benzoxazin-4-yl)propanoylamino]thiourea is sourced from PubChem (CID 9150470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).