2H-1,3,5-Thiadiazine-2-thione, tetrahydro-5-ethyl-3-(phenylmethyl)-

C12H16N2S2 — CID 99602

IUPAC3-benzyl-5-ethyl-1,3,5-thiadiazinane-2-thione
SMILESCCN1CN(C(=S)SC1)CC2=CC=CC=C2
InChIInChI=1S/C12H16N2S2/c1-2-13-9-14(12(15)16-10-13)8-11-6-4-3-5-7-11/h3-7H,2,8-10H2,1H3
InChIKeyDJCAGMWMFPMXHO-UHFFFAOYSA-N
MW252.40 g/mol
LogP3.10
Rot. Bonds3

About 2H-1,3,5-Thiadiazine-2-thione, tetrahydro-5-ethyl-3-(phenylmethyl)-

2H-1,3,5-Thiadiazine-2-thione, tetrahydro-5-ethyl-3-(phenylmethyl)- (PubChem CID 99602) has the molecular formula C12H16N2S2 and a molecular weight of 252.40 g/mol. Its IUPAC name is 3-benzyl-5-ethyl-1,3,5-thiadiazinane-2-thione.

Molecular Properties

Compound Name2H-1,3,5-Thiadiazine-2-thione, tetrahydro-5-ethyl-3-(phenylmethyl)-
PubChem CID99602
Molecular FormulaC12H16N2S2
Molecular Weight252.40 g/mol
Exact Mass252.08
IUPAC Name3-benzyl-5-ethyl-1,3,5-thiadiazinane-2-thione
SMILESCCN1CN(C(=S)SC1)CC2=CC=CC=C2
InChIInChI=1S/C12H16N2S2/c1-2-13-9-14(12(15)16-10-13)8-11-6-4-3-5-7-11/h3-7H,2,8-10H2,1H3
InChIKeyDJCAGMWMFPMXHO-UHFFFAOYSA-N
XLogP3.10
TPSA63.90 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity239

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.40
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Dibenzthione
CID 67686
Tetrahydro-3,5-bis(2-phenylethyl)-2H-1,3,5-thiadiazine-2-thione
CID 72816
2H-1,3,5-Thiadiazine-2-thione, tetrahydro-5-butyl-3-(phenylmethyl)-
CID 99601
3-Benzyl-1,1-dimethyl-2-thiourea
CID 855080
Benzyl(methyl)carbamodithioic acid
CID 421812
5-Benzyl-1,3,5-triazinane-2-thione
CID 674806
3-Benzyl-5-methyltetrahydro-1,3,5-thiadiazine-2-thione
CID 99221
5-Benzyl-1-propyl-1,3,5-triazinane-2-thione
CID 751582
1-Benzyl-5-ethyl-1,3,5-triazinane-2-thione
CID 751669
3-Benzyl-5-isopropyl-1,3,5-thiadiazinane-2-thione
CID 295583
5-Benzyl-1-ethyl-1,3,5-triazinane-2-thione
CID 686867
5-Benzyl-1-(2-methylpropyl)-1,3,5-triazinane-2-thione
CID 751586

Frequently Asked Questions

What is the IUPAC name of 2H-1,3,5-Thiadiazine-2-thione, tetrahydro-5-ethyl-3-(phenylmethyl)-?
The IUPAC name of 2H-1,3,5-Thiadiazine-2-thione, tetrahydro-5-ethyl-3-(phenylmethyl)- (CID 99602) is 3-benzyl-5-ethyl-1,3,5-thiadiazinane-2-thione.
What is the SMILES notation for 2H-1,3,5-Thiadiazine-2-thione, tetrahydro-5-ethyl-3-(phenylmethyl)-?
The canonical SMILES for 2H-1,3,5-Thiadiazine-2-thione, tetrahydro-5-ethyl-3-(phenylmethyl)- is CCN1CN(C(=S)SC1)CC2=CC=CC=C2.
What is the InChIKey of 2H-1,3,5-Thiadiazine-2-thione, tetrahydro-5-ethyl-3-(phenylmethyl)-?
The InChIKey is DJCAGMWMFPMXHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2S2/c1-2-13-9-14(12(15)16-10-13)8-11-6-4-3-5-7-11/h3-7H,2,8-10H2,1H3.
What are the key properties of 2H-1,3,5-Thiadiazine-2-thione, tetrahydro-5-ethyl-3-(phenylmethyl)-?
2H-1,3,5-Thiadiazine-2-thione, tetrahydro-5-ethyl-3-(phenylmethyl)- has a molecular weight of 252.40 g/mol, XLogP of 3.10, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2H-1,3,5-Thiadiazine-2-thione, tetrahydro-5-ethyl-3-(phenylmethyl)- is sourced from PubChem (CID 99602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).