N-methyl-N-(tributylstannylmethyl)benzenecarbothioamide

C21H37NSSn — CID 11612193

IUPACN-methyl-N-(tributylstannylmethyl)benzenecarbothioamide
SMILESCCCC[Sn](CCCC)(CCCC)CN(C)C(=S)c1ccccc1
InChIInChI=1S/C9H10NS.3C4H9.Sn/c1-10(2)9(11)8-6-4-3-5-7-8;3*1-3-4-2;/h3-7H,1H2,2H3;3*1,3-4H2,2H3;
InChIKeyHXSHQTMARYQTFB-UHFFFAOYSA-N
MW454.31 g/mol
LogP6.68
Rot. Bonds12

About N-methyl-N-(tributylstannylmethyl)benzenecarbothioamide

N-methyl-N-(tributylstannylmethyl)benzenecarbothioamide (PubChem CID 11612193) has the molecular formula C21H37NSSn and a molecular weight of 454.31 g/mol. Its IUPAC name is N-methyl-N-(tributylstannylmethyl)benzenecarbothioamide.

Molecular Properties

Compound NameN-methyl-N-(tributylstannylmethyl)benzenecarbothioamide
PubChem CID11612193
Molecular FormulaC21H37NSSn
Molecular Weight454.31 g/mol
Exact Mass455.17
IUPAC NameN-methyl-N-(tributylstannylmethyl)benzenecarbothioamide
SMILESCCCC[Sn](CCCC)(CCCC)CN(C)C(=S)c1ccccc1
InChIInChI=1S/C9H10NS.3C4H9.Sn/c1-10(2)9(11)8-6-4-3-5-7-8;3*1-3-4-2;/h3-7H,1H2,2H3;3*1,3-4H2,2H3;
InChIKeyHXSHQTMARYQTFB-UHFFFAOYSA-N
XLogP6.68
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.31
LogP ≤ 56.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N,N-dibutylbenzenecarbothioamide
CID 12716080
N-benzyl-N-(tributylstannylmethyl)butan-1-amine
CID 10766617
lithium (Z)-1-phenyl-3-tributylstannylprop-1-en-1-olate
CID 135050377
5-tributylstannylpentyl benzoate
CID 11533119
N-[[[benzenecarbonothioyl(methyl)amino]methyl-methoxyphosphoryl]methyl]-N-methylbenzenecarbothioamide
CID 158915678
1-(benzenecarbonothioyl)-3,3-diethyl-1-methylurea
CID 13184586
tributyl-(2,2-difluoro-1-phenylethenyl)stannane
CID 24824295
tributyl-[(S)-deuterio(phenyl)methyl]stannane
CID 138962774
sulfane;bis(tributyl(phenyl)stannane)
CID 67835272
N-(benzenecarbonothioyl)-N-[2-[bis(benzenecarbonothioyl)amino]ethyl]benzenecarbothioamide
CID 88799904
N-(benzenecarbonothioyl)-N-propylbenzamide
CID 71326670
2-[dibutyl-(1,3-dioxo-1,3-diphenylpropan-2-yl)stannyl]-1,3-diphenylpropane-1,3-dione
CID 10842248

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-(tributylstannylmethyl)benzenecarbothioamide?
The IUPAC name of N-methyl-N-(tributylstannylmethyl)benzenecarbothioamide (CID 11612193) is N-methyl-N-(tributylstannylmethyl)benzenecarbothioamide.
What is the SMILES notation for N-methyl-N-(tributylstannylmethyl)benzenecarbothioamide?
The canonical SMILES for N-methyl-N-(tributylstannylmethyl)benzenecarbothioamide is CCCC[Sn](CCCC)(CCCC)CN(C)C(=S)c1ccccc1.
What is the InChIKey of N-methyl-N-(tributylstannylmethyl)benzenecarbothioamide?
The InChIKey is HXSHQTMARYQTFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10NS.3C4H9.Sn/c1-10(2)9(11)8-6-4-3-5-7-8;3*1-3-4-2;/h3-7H,1H2,2H3;3*1,3-4H2,2H3;.
What are the key properties of N-methyl-N-(tributylstannylmethyl)benzenecarbothioamide?
N-methyl-N-(tributylstannylmethyl)benzenecarbothioamide has a molecular weight of 454.31 g/mol, XLogP of 6.68, 12 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-(tributylstannylmethyl)benzenecarbothioamide is sourced from PubChem (CID 11612193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).