1-ethyl-3-[(E)-[(2E)-2-(methylcarbamothioylhydrazinylidene)propylidene]amino]thiourea

C8H16N6S2 — CID 177393867

IUPAC1-ethyl-3-[(E)-[(2E)-2-(methylcarbamothioylhydrazinylidene)propylidene]amino]thiourea
SMILESCCNC(=S)N/N=C/C(C)=N/NC(=S)NC
InChIInChI=1S/C8H16N6S2/c1-4-10-8(16)13-11-5-6(2)12-14-7(15)9-3/h5H,4H2,1-3H3,(H2,9,14,15)(H2,10,13,16)/b11-5+,12-6+
InChIKeyBGCNUDYEEYLVPO-YDWXAUTNSA-N
MW260.39 g/mol
LogP-0.07
Rot. Bonds4

About 1-ethyl-3-[(E)-[(2E)-2-(methylcarbamothioylhydrazinylidene)propylidene]amino]thiourea

1-ethyl-3-[(E)-[(2E)-2-(methylcarbamothioylhydrazinylidene)propylidene]amino]thiourea (PubChem CID 177393867) has the molecular formula C8H16N6S2 and a molecular weight of 260.39 g/mol. Its IUPAC name is 1-ethyl-3-[(E)-[(2E)-2-(methylcarbamothioylhydrazinylidene)propylidene]amino]thiourea.

Molecular Properties

Compound Name1-ethyl-3-[(E)-[(2E)-2-(methylcarbamothioylhydrazinylidene)propylidene]amino]thiourea
PubChem CID177393867
Molecular FormulaC8H16N6S2
Molecular Weight260.39 g/mol
Exact Mass260.09
IUPAC Name1-ethyl-3-[(E)-[(2E)-2-(methylcarbamothioylhydrazinylidene)propylidene]amino]thiourea
SMILESCCNC(=S)N/N=C/C(C)=N/NC(=S)NC
InChIInChI=1S/C8H16N6S2/c1-4-10-8(16)13-11-5-6(2)12-14-7(15)9-3/h5H,4H2,1-3H3,(H2,9,14,15)(H2,10,13,16)/b11-5+,12-6+
InChIKeyBGCNUDYEEYLVPO-YDWXAUTNSA-N
XLogP-0.07
TPSA72.84 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.39
LogP ≤ 5-0.07
H-Bond Donors ≤ 54
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'}

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Related Compounds

1-ethyl-3-[(E)-[(2E)-2-(methylcarbamothioylhydrazinylidene)ethylidene]amino]thiourea
CID 24951716
1-[(E)-[(2E)-2-(carbamothioylhydrazinylidene)propylidene]amino]-3-methylthiourea;copper
CID 10469805
1-ethyl-3-[(Z)-[(2E)-2-(methylcarbamothioylhydrazinylidene)-1-pyridin-2-ylethylidene]amino]thiourea
CID 162740768
copper-64;1-ethyl-3-[(Z)-[(3E)-3-(ethylcarbamothioylhydrazinylidene)butan-2-ylidene]amino]thiourea
CID 10450672
copper(1+);1-methyl-3-[1-(methylcarbamothioylhydrazinylidene)propan-2-ylideneamino]thiourea
CID 87570295
1-ethyl-3-[(E)-[(2E)-2-(ethylcarbamothioylhydrazinylidene)-1-pyridin-4-ylethylidene]amino]thiourea
CID 167361131
1-methyl-3-[3-(methylcarbamothioylhydrazinylidene)butan-2-ylideneamino]thiourea
CID 6399159
1-methyl-3-[(Z)-[(2Z)-2-(methylcarbamothioylhydrazinylidene)ethylidene]amino]thiourea
CID 6182895
1-[(Z)-[(2Z)-1-(5-chlorothiophen-2-yl)-2-(ethylcarbamothioylhydrazinylidene)ethylidene]amino]-3-ethylthiourea
CID 162741304
3-[(Z)-[(1Z)-1-(dimethylcarbamothioylhydrazinylidene)propan-2-ylidene]amino]-1,1-dimethylthiourea
CID 6411976
copper;1-methyl-3-[2-(methylcarbamothioylhydrazinylidene)ethylideneamino]thiourea
CID 72672069
1-methyl-3-[(E)-[(4E)-4-(methylcarbamothioylhydrazinylidene)-3-oxopentan-2-ylidene]amino]thiourea
CID 177462498

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[(E)-[(2E)-2-(methylcarbamothioylhydrazinylidene)propylidene]amino]thiourea?
The IUPAC name of 1-ethyl-3-[(E)-[(2E)-2-(methylcarbamothioylhydrazinylidene)propylidene]amino]thiourea (CID 177393867) is 1-ethyl-3-[(E)-[(2E)-2-(methylcarbamothioylhydrazinylidene)propylidene]amino]thiourea.
What is the SMILES notation for 1-ethyl-3-[(E)-[(2E)-2-(methylcarbamothioylhydrazinylidene)propylidene]amino]thiourea?
The canonical SMILES for 1-ethyl-3-[(E)-[(2E)-2-(methylcarbamothioylhydrazinylidene)propylidene]amino]thiourea is CCNC(=S)N/N=C/C(C)=N/NC(=S)NC.
What is the InChIKey of 1-ethyl-3-[(E)-[(2E)-2-(methylcarbamothioylhydrazinylidene)propylidene]amino]thiourea?
The InChIKey is BGCNUDYEEYLVPO-YDWXAUTNSA-N. The full InChI is InChI=1S/C8H16N6S2/c1-4-10-8(16)13-11-5-6(2)12-14-7(15)9-3/h5H,4H2,1-3H3,(H2,9,14,15)(H2,10,13,16)/b11-5+,12-6+.
What are the key properties of 1-ethyl-3-[(E)-[(2E)-2-(methylcarbamothioylhydrazinylidene)propylidene]amino]thiourea?
1-ethyl-3-[(E)-[(2E)-2-(methylcarbamothioylhydrazinylidene)propylidene]amino]thiourea has a molecular weight of 260.39 g/mol, XLogP of -0.07, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[(E)-[(2E)-2-(methylcarbamothioylhydrazinylidene)propylidene]amino]thiourea is sourced from PubChem (CID 177393867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).