1-(propanoylamino)-3-(3-tributylstannylphenyl)thiourea

C22H39N3OSSn — CID 88790700

IUPAC1-(propanoylamino)-3-(3-tributylstannylphenyl)thiourea
SMILESCCCC[Sn](CCCC)(CCCC)c1cccc(NC(=S)NNC(=O)CC)c1
InChIInChI=1S/C10H12N3OS.3C4H9.Sn/c1-2-9(14)12-13-10(15)11-8-6-4-3-5-7-8;3*1-3-4-2;/h3-4,6-7H,2H2,1H3,(H,12,14)(H2,11,13,15);3*1,3-4H2,2H3;
InChIKeyQFLODWQOXQJSJD-UHFFFAOYSA-N
MW512.35 g/mol
LogP5.47
Rot. Bonds12

About 1-(propanoylamino)-3-(3-tributylstannylphenyl)thiourea

1-(propanoylamino)-3-(3-tributylstannylphenyl)thiourea (PubChem CID 88790700) has the molecular formula C22H39N3OSSn and a molecular weight of 512.35 g/mol. Its IUPAC name is 1-(propanoylamino)-3-(3-tributylstannylphenyl)thiourea.

Molecular Properties

Compound Name1-(propanoylamino)-3-(3-tributylstannylphenyl)thiourea
PubChem CID88790700
Molecular FormulaC22H39N3OSSn
Molecular Weight512.35 g/mol
Exact Mass513.18
IUPAC Name1-(propanoylamino)-3-(3-tributylstannylphenyl)thiourea
SMILESCCCC[Sn](CCCC)(CCCC)c1cccc(NC(=S)NNC(=O)CC)c1
InChIInChI=1S/C10H12N3OS.3C4H9.Sn/c1-2-9(14)12-13-10(15)11-8-6-4-3-5-7-8;3*1-3-4-2;/h3-4,6-7H,2H2,1H3,(H,12,14)(H2,11,13,15);3*1,3-4H2,2H3;
InChIKeyQFLODWQOXQJSJD-UHFFFAOYSA-N
XLogP5.47
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.35
LogP ≤ 55.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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-(propanoylamino)-3-(3-tributylstannylphenyl)urea
CID 70601105
N-(3-tributylstannylphenyl)pentanamide
CID 67913040
N-[(3-hydroxyphenyl)carbamothioyl]propanamide
CID 4939152
1-[(4-butylbenzoyl)amino]-3-(3-chlorophenyl)thiourea
CID 9088059
N-[3-(pentanoylcarbamothioylamino)phenyl]hexanamide
CID 26161880
2-methyl-N-[[3-(propanoylamino)phenyl]carbamothioyl]propanamide
CID 17099676
1,3-bis[(3-methylphenyl)carbamothioylamino]urea
CID 2823948
1-(3-chlorophenyl)-3-[4-(4-ethoxyphenoxy)butanoylamino]thiourea
CID 9480177
1-(3-chlorophenyl)-3-[[4-oxo-4-(4-propylphenyl)butanoyl]amino]thiourea
CID 9480240
1-[4-(3,6,7,10,11-pentapentoxytriphenylen-2-yl)oxybutanoylamino]-3-phenylthiourea
CID 102217919
N-[[3-(2,2-dimethylpropanoylamino)phenyl]carbamothioyl]pentanamide
CID 17204726
1-(4-methylphenyl)-3-(octanoylamino)thiourea
CID 86107669

Frequently Asked Questions

What is the IUPAC name of 1-(propanoylamino)-3-(3-tributylstannylphenyl)thiourea?
The IUPAC name of 1-(propanoylamino)-3-(3-tributylstannylphenyl)thiourea (CID 88790700) is 1-(propanoylamino)-3-(3-tributylstannylphenyl)thiourea.
What is the SMILES notation for 1-(propanoylamino)-3-(3-tributylstannylphenyl)thiourea?
The canonical SMILES for 1-(propanoylamino)-3-(3-tributylstannylphenyl)thiourea is CCCC[Sn](CCCC)(CCCC)c1cccc(NC(=S)NNC(=O)CC)c1.
What is the InChIKey of 1-(propanoylamino)-3-(3-tributylstannylphenyl)thiourea?
The InChIKey is QFLODWQOXQJSJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N3OS.3C4H9.Sn/c1-2-9(14)12-13-10(15)11-8-6-4-3-5-7-8;3*1-3-4-2;/h3-4,6-7H,2H2,1H3,(H,12,14)(H2,11,13,15);3*1,3-4H2,2H3;.
What are the key properties of 1-(propanoylamino)-3-(3-tributylstannylphenyl)thiourea?
1-(propanoylamino)-3-(3-tributylstannylphenyl)thiourea has a molecular weight of 512.35 g/mol, XLogP of 5.47, 12 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(propanoylamino)-3-(3-tributylstannylphenyl)thiourea is sourced from PubChem (CID 88790700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).