1-[2-(dimethylamino)ethyl]-3-[3-(methylcarbamothioylhydrazinylidene)butan-2-ylideneamino]thiourea

C11H23N7S2 — CID 75180990

IUPAC1-[2-(dimethylamino)ethyl]-3-[3-(methylcarbamothioylhydrazinylidene)butan-2-ylideneamino]thiourea
SMILESCNC(=S)NN=C(C)C(C)=NNC(=S)NCCN(C)C
InChIInChI=1S/C11H23N7S2/c1-8(14-16-10(19)12-3)9(2)15-17-11(20)13-6-7-18(4)5/h6-7H2,1-5H3,(H2,12,16,19)(H2,13,17,20)
InChIKeyZIXAFJBRTHWVBR-UHFFFAOYSA-N
MW317.49 g/mol
LogP-0.14
Rot. Bonds6

About 1-[2-(dimethylamino)ethyl]-3-[3-(methylcarbamothioylhydrazinylidene)butan-2-ylideneamino]thiourea

1-[2-(dimethylamino)ethyl]-3-[3-(methylcarbamothioylhydrazinylidene)butan-2-ylideneamino]thiourea (PubChem CID 75180990) has the molecular formula C11H23N7S2 and a molecular weight of 317.49 g/mol. Its IUPAC name is 1-[2-(dimethylamino)ethyl]-3-[3-(methylcarbamothioylhydrazinylidene)butan-2-ylideneamino]thiourea.

Molecular Properties

Compound Name1-[2-(dimethylamino)ethyl]-3-[3-(methylcarbamothioylhydrazinylidene)butan-2-ylideneamino]thiourea
PubChem CID75180990
Molecular FormulaC11H23N7S2
Molecular Weight317.49 g/mol
Exact Mass317.15
IUPAC Name1-[2-(dimethylamino)ethyl]-3-[3-(methylcarbamothioylhydrazinylidene)butan-2-ylideneamino]thiourea
SMILESCNC(=S)NN=C(C)C(C)=NNC(=S)NCCN(C)C
InChIInChI=1S/C11H23N7S2/c1-8(14-16-10(19)12-3)9(2)15-17-11(20)13-6-7-18(4)5/h6-7H2,1-5H3,(H2,12,16,19)(H2,13,17,20)
InChIKeyZIXAFJBRTHWVBR-UHFFFAOYSA-N
XLogP-0.14
TPSA76.08 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.49
LogP ≤ 5-0.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(dimethylamino)ethyl]-3-[3-(methylcarbamothioylhydrazinylidene)butan-2-ylideneamino]thiourea?
The IUPAC name of 1-[2-(dimethylamino)ethyl]-3-[3-(methylcarbamothioylhydrazinylidene)butan-2-ylideneamino]thiourea (CID 75180990) is 1-[2-(dimethylamino)ethyl]-3-[3-(methylcarbamothioylhydrazinylidene)butan-2-ylideneamino]thiourea.
What is the SMILES notation for 1-[2-(dimethylamino)ethyl]-3-[3-(methylcarbamothioylhydrazinylidene)butan-2-ylideneamino]thiourea?
The canonical SMILES for 1-[2-(dimethylamino)ethyl]-3-[3-(methylcarbamothioylhydrazinylidene)butan-2-ylideneamino]thiourea is CNC(=S)NN=C(C)C(C)=NNC(=S)NCCN(C)C.
What is the InChIKey of 1-[2-(dimethylamino)ethyl]-3-[3-(methylcarbamothioylhydrazinylidene)butan-2-ylideneamino]thiourea?
The InChIKey is ZIXAFJBRTHWVBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23N7S2/c1-8(14-16-10(19)12-3)9(2)15-17-11(20)13-6-7-18(4)5/h6-7H2,1-5H3,(H2,12,16,19)(H2,13,17,20).
What are the key properties of 1-[2-(dimethylamino)ethyl]-3-[3-(methylcarbamothioylhydrazinylidene)butan-2-ylideneamino]thiourea?
1-[2-(dimethylamino)ethyl]-3-[3-(methylcarbamothioylhydrazinylidene)butan-2-ylideneamino]thiourea has a molecular weight of 317.49 g/mol, XLogP of -0.14, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(dimethylamino)ethyl]-3-[3-(methylcarbamothioylhydrazinylidene)butan-2-ylideneamino]thiourea is sourced from PubChem (CID 75180990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).