(E)-3-(dimethylamino)-N-(dimethylaminomethylidene)prop-2-enethioamide

C8H15N3S — CID 11957934

IUPAC(E)-3-(dimethylamino)-N-(dimethylaminomethylidene)prop-2-enethioamide
SMILESCN(C)/C=C/C(=S)/N=C/N(C)C
InChIInChI=1S/C8H15N3S/c1-10(2)6-5-8(12)9-7-11(3)4/h5-7H,1-4H3/b6-5+,9-7+
InChIKeyYXOVAENCXOTLCO-SBIWHPGTSA-N
MW185.30 g/mol
LogP0.98
Rot. Bonds3

About (E)-3-(dimethylamino)-N-(dimethylaminomethylidene)prop-2-enethioamide

(E)-3-(dimethylamino)-N-(dimethylaminomethylidene)prop-2-enethioamide (PubChem CID 11957934) has the molecular formula C8H15N3S and a molecular weight of 185.30 g/mol. Its IUPAC name is (E)-3-(dimethylamino)-N-(dimethylaminomethylidene)prop-2-enethioamide.

Molecular Properties

Compound Name(E)-3-(dimethylamino)-N-(dimethylaminomethylidene)prop-2-enethioamide
PubChem CID11957934
Molecular FormulaC8H15N3S
Molecular Weight185.30 g/mol
Exact Mass185.10
IUPAC Name(E)-3-(dimethylamino)-N-(dimethylaminomethylidene)prop-2-enethioamide
SMILESCN(C)/C=C/C(=S)/N=C/N(C)C
InChIInChI=1S/C8H15N3S/c1-10(2)6-5-8(12)9-7-11(3)4/h5-7H,1-4H3/b6-5+,9-7+
InChIKeyYXOVAENCXOTLCO-SBIWHPGTSA-N
XLogP0.98
TPSA18.84 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.30
LogP ≤ 50.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-methylpyrimidine-4(3H)-thione
CID 303843
Mnqtvkdyyqxzse-uhfffaoysa-
CID 21594905
carbanide;3-methyl-2H-pyrimidin-2-ide-4-thione;tungsten(2+)
CID 20662590
5-Deuterio-1-methylpyrimidine-4-thione
CID 59374822
2-ethenyl-1-methyl-3-methylidene-1-[(E)-2-sulfanylprop-1-enyl]guanidine
CID 146669702
3-Ethylpyrimidine-4-thione
CID 168106023

Frequently Asked Questions

What is the IUPAC name of (E)-3-(dimethylamino)-N-(dimethylaminomethylidene)prop-2-enethioamide?
The IUPAC name of (E)-3-(dimethylamino)-N-(dimethylaminomethylidene)prop-2-enethioamide (CID 11957934) is (E)-3-(dimethylamino)-N-(dimethylaminomethylidene)prop-2-enethioamide.
What is the SMILES notation for (E)-3-(dimethylamino)-N-(dimethylaminomethylidene)prop-2-enethioamide?
The canonical SMILES for (E)-3-(dimethylamino)-N-(dimethylaminomethylidene)prop-2-enethioamide is CN(C)/C=C/C(=S)/N=C/N(C)C.
What is the InChIKey of (E)-3-(dimethylamino)-N-(dimethylaminomethylidene)prop-2-enethioamide?
The InChIKey is YXOVAENCXOTLCO-SBIWHPGTSA-N. The full InChI is InChI=1S/C8H15N3S/c1-10(2)6-5-8(12)9-7-11(3)4/h5-7H,1-4H3/b6-5+,9-7+.
What are the key properties of (E)-3-(dimethylamino)-N-(dimethylaminomethylidene)prop-2-enethioamide?
(E)-3-(dimethylamino)-N-(dimethylaminomethylidene)prop-2-enethioamide has a molecular weight of 185.30 g/mol, XLogP of 0.98, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(dimethylamino)-N-(dimethylaminomethylidene)prop-2-enethioamide is sourced from PubChem (CID 11957934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).