1-[3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)propanoylamino]-3-(3-methylbutyl)thiourea

C16H21ClN4O3S — CID 9150561

IUPAC1-[3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)propanoylamino]-3-(3-methylbutyl)thiourea
SMILESCC(C)CCNC(=S)NNC(=O)CCn1c(=O)oc2cc(Cl)ccc21
InChIInChI=1S/C16H21ClN4O3S/c1-10(2)5-7-18-15(25)20-19-14(22)6-8-21-12-4-3-11(17)9-13(12)24-16(21)23/h3-4,9-10H,5-8H2,1-2H3,(H,19,22)(H2,18,20,25)
InChIKeyBOSBHCBFEMQENI-UHFFFAOYSA-N
MW384.89 g/mol
LogP2.18
Rot. Bonds6

About 1-[3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)propanoylamino]-3-(3-methylbutyl)thiourea

1-[3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)propanoylamino]-3-(3-methylbutyl)thiourea (PubChem CID 9150561) has the molecular formula C16H21ClN4O3S and a molecular weight of 384.89 g/mol. Its IUPAC name is 1-[3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)propanoylamino]-3-(3-methylbutyl)thiourea.

Molecular Properties

Compound Name1-[3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)propanoylamino]-3-(3-methylbutyl)thiourea
PubChem CID9150561
Molecular FormulaC16H21ClN4O3S
Molecular Weight384.89 g/mol
Exact Mass384.10
IUPAC Name1-[3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)propanoylamino]-3-(3-methylbutyl)thiourea
SMILESCC(C)CCNC(=S)NNC(=O)CCn1c(=O)oc2cc(Cl)ccc21
InChIInChI=1S/C16H21ClN4O3S/c1-10(2)5-7-18-15(25)20-19-14(22)6-8-21-12-4-3-11(17)9-13(12)24-16(21)23/h3-4,9-10H,5-8H2,1-2H3,(H,19,22)(H2,18,20,25)
InChIKeyBOSBHCBFEMQENI-UHFFFAOYSA-N
XLogP2.18
TPSA88.30 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.89
LogP ≤ 52.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)propanoylamino]-3-[(1S,2R,3R)-2,3-dimethylcyclohexyl]thiourea
CID 11937352
(2S)-2-[3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)propanoylamino]-N-ethylpropanamide
CID 9470712
2-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)-N-[(2S)-5-methylhexan-2-yl]acetamide
CID 8986893
3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)-N-[(1R)-1-phenylethyl]propanamide
CID 9033009
3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)-N-[(1S)-1-(3-chlorophenyl)ethyl]propanamide
CID 9181609
N'-[3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)propanoyl]furan-2-carbohydrazide
CID 9367127
3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)-N-[2-(4-methylphenoxy)ethyl]propanamide
CID 9425254
methyl (2S)-2-[3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)propanoylamino]-3-hydroxypropanoate
CID 9278128
3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)-N-(3,5-dimethoxyphenyl)propanamide
CID 9255702
3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)-N-(4-methoxyphenyl)propanamide
CID 9138610
methyl 4-[3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)propanoylamino]benzoate
CID 9138841
3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)-N-(4-propylphenyl)propanamide
CID 9225411

Frequently Asked Questions

What is the IUPAC name of 1-[3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)propanoylamino]-3-(3-methylbutyl)thiourea?
The IUPAC name of 1-[3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)propanoylamino]-3-(3-methylbutyl)thiourea (CID 9150561) is 1-[3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)propanoylamino]-3-(3-methylbutyl)thiourea.
What is the SMILES notation for 1-[3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)propanoylamino]-3-(3-methylbutyl)thiourea?
The canonical SMILES for 1-[3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)propanoylamino]-3-(3-methylbutyl)thiourea is CC(C)CCNC(=S)NNC(=O)CCn1c(=O)oc2cc(Cl)ccc21.
What is the InChIKey of 1-[3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)propanoylamino]-3-(3-methylbutyl)thiourea?
The InChIKey is BOSBHCBFEMQENI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClN4O3S/c1-10(2)5-7-18-15(25)20-19-14(22)6-8-21-12-4-3-11(17)9-13(12)24-16(21)23/h3-4,9-10H,5-8H2,1-2H3,(H,19,22)(H2,18,20,25).
What are the key properties of 1-[3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)propanoylamino]-3-(3-methylbutyl)thiourea?
1-[3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)propanoylamino]-3-(3-methylbutyl)thiourea has a molecular weight of 384.89 g/mol, XLogP of 2.18, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)propanoylamino]-3-(3-methylbutyl)thiourea is sourced from PubChem (CID 9150561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).