benzyl N-[(E)-[(3R)-3-sulfanylbutan-2-ylidene]amino]carbamodithioate

C12H16N2S3 — CID 139085189

IUPACbenzyl N-[(E)-[(3R)-3-sulfanylbutan-2-ylidene]amino]carbamodithioate
SMILESC/C(=N\NC(=S)SCc1ccccc1)[C@@H](C)S
InChIInChI=1S/C12H16N2S3/c1-9(10(2)15)13-14-12(16)17-8-11-6-4-3-5-7-11/h3-7,10,15H,8H2,1-2H3,(H,14,16)/b13-9+/t10-/m1/s1
InChIKeyNZOPNIGRVXTLRO-QQMDNXKGSA-N
MW284.48 g/mol
LogP3.49
Rot. Bonds4

About benzyl N-[(E)-[(3R)-3-sulfanylbutan-2-ylidene]amino]carbamodithioate

benzyl N-[(E)-[(3R)-3-sulfanylbutan-2-ylidene]amino]carbamodithioate (PubChem CID 139085189) has the molecular formula C12H16N2S3 and a molecular weight of 284.48 g/mol. Its IUPAC name is benzyl N-[(E)-[(3R)-3-sulfanylbutan-2-ylidene]amino]carbamodithioate.

Molecular Properties

Compound Namebenzyl N-[(E)-[(3R)-3-sulfanylbutan-2-ylidene]amino]carbamodithioate
PubChem CID139085189
Molecular FormulaC12H16N2S3
Molecular Weight284.48 g/mol
Exact Mass284.05
IUPAC Namebenzyl N-[(E)-[(3R)-3-sulfanylbutan-2-ylidene]amino]carbamodithioate
SMILESC/C(=N\NC(=S)SCc1ccccc1)[C@@H](C)S
InChIInChI=1S/C12H16N2S3/c1-9(10(2)15)13-14-12(16)17-8-11-6-4-3-5-7-11/h3-7,10,15H,8H2,1-2H3,(H,14,16)/b13-9+/t10-/m1/s1
InChIKeyNZOPNIGRVXTLRO-QQMDNXKGSA-N
XLogP3.49
TPSA24.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.48
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1,3,4-Thiadiazole-2-thiol, 5-phenyl-
CID 3035373
5-(Benzylthio)-1,3,4-thiadiazole-2-thiol
CID 798021
{[(Methylsulfanyl)methanethioyl]amino}(1-phenylethylidene)amine
CID 5773450
ST50101292
CID 5385994
benzyl N'-(1,2,2-trimethylpropylidene)hydrazonothiocarbamate hydrochloride
CID 9586225
5-((4-Methylbenzyl)thio)-1,3,4-thiadiazol-2-YL hydrosulfide
CID 15444291
nonyl N-[(E)-benzylideneamino]carbamodithioate
CID 12948629
2-Benzyl-3-(cycloheptylideneamino)isothiourea
CID 6536765
2-Benzyl-3-(cyclopentylideneamino)isothiourea
CID 6536766
benzyl N-[(E)-[(2E)-2-(carbamothioylhydrazono)propylidene]amino]carbamodithioate
CID 98534678
5-Phenyl-3,6-dihydro-1,3,4-thiadiazine-2-thione
CID 2825779
methyl N-[(Z)-1-phenylethylideneamino]carbamodithioate
CID 5391211

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(E)-[(3R)-3-sulfanylbutan-2-ylidene]amino]carbamodithioate?
The IUPAC name of benzyl N-[(E)-[(3R)-3-sulfanylbutan-2-ylidene]amino]carbamodithioate (CID 139085189) is benzyl N-[(E)-[(3R)-3-sulfanylbutan-2-ylidene]amino]carbamodithioate.
What is the SMILES notation for benzyl N-[(E)-[(3R)-3-sulfanylbutan-2-ylidene]amino]carbamodithioate?
The canonical SMILES for benzyl N-[(E)-[(3R)-3-sulfanylbutan-2-ylidene]amino]carbamodithioate is C/C(=N\NC(=S)SCc1ccccc1)[C@@H](C)S.
What is the InChIKey of benzyl N-[(E)-[(3R)-3-sulfanylbutan-2-ylidene]amino]carbamodithioate?
The InChIKey is NZOPNIGRVXTLRO-QQMDNXKGSA-N. The full InChI is InChI=1S/C12H16N2S3/c1-9(10(2)15)13-14-12(16)17-8-11-6-4-3-5-7-11/h3-7,10,15H,8H2,1-2H3,(H,14,16)/b13-9+/t10-/m1/s1.
What are the key properties of benzyl N-[(E)-[(3R)-3-sulfanylbutan-2-ylidene]amino]carbamodithioate?
benzyl N-[(E)-[(3R)-3-sulfanylbutan-2-ylidene]amino]carbamodithioate has a molecular weight of 284.48 g/mol, XLogP of 3.49, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(E)-[(3R)-3-sulfanylbutan-2-ylidene]amino]carbamodithioate is sourced from PubChem (CID 139085189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).