1-[(E)-[(3E)-1-(3,5-dimethylpyrazol-1-yl)-3-(ethylcarbamothioylhydrazinylidene)butan-2-ylidene]amino]-3-ethylthiourea

C15H26N8S2 — CID 162740731

IUPAC1-[(E)-[(3E)-1-(3,5-dimethylpyrazol-1-yl)-3-(ethylcarbamothioylhydrazinylidene)butan-2-ylidene]amino]-3-ethylthiourea
SMILESCCNC(=S)N/N=C(C)/C(Cn1nc(C)cc1C)=N/NC(=S)NCC
InChIInChI=1S/C15H26N8S2/c1-6-16-14(24)20-18-12(5)13(19-21-15(25)17-7-2)9-23-11(4)8-10(3)22-23/h8H,6-7,9H2,1-5H3,(H2,16,20,24)(H2,17,21,25)/b18-12+,19-13+
InChIKeyVHDJLAROOZWNJM-KLCVKJMQSA-N
MW382.56 g/mol
LogP1.20
Rot. Bonds7

About 1-[(E)-[(3E)-1-(3,5-dimethylpyrazol-1-yl)-3-(ethylcarbamothioylhydrazinylidene)butan-2-ylidene]amino]-3-ethylthiourea

1-[(E)-[(3E)-1-(3,5-dimethylpyrazol-1-yl)-3-(ethylcarbamothioylhydrazinylidene)butan-2-ylidene]amino]-3-ethylthiourea (PubChem CID 162740731) has the molecular formula C15H26N8S2 and a molecular weight of 382.56 g/mol. Its IUPAC name is 1-[(E)-[(3E)-1-(3,5-dimethylpyrazol-1-yl)-3-(ethylcarbamothioylhydrazinylidene)butan-2-ylidene]amino]-3-ethylthiourea.

Molecular Properties

Compound Name1-[(E)-[(3E)-1-(3,5-dimethylpyrazol-1-yl)-3-(ethylcarbamothioylhydrazinylidene)butan-2-ylidene]amino]-3-ethylthiourea
PubChem CID162740731
Molecular FormulaC15H26N8S2
Molecular Weight382.56 g/mol
Exact Mass382.17
IUPAC Name1-[(E)-[(3E)-1-(3,5-dimethylpyrazol-1-yl)-3-(ethylcarbamothioylhydrazinylidene)butan-2-ylidene]amino]-3-ethylthiourea
SMILESCCNC(=S)N/N=C(C)/C(Cn1nc(C)cc1C)=N/NC(=S)NCC
InChIInChI=1S/C15H26N8S2/c1-6-16-14(24)20-18-12(5)13(19-21-15(25)17-7-2)9-23-11(4)8-10(3)22-23/h8H,6-7,9H2,1-5H3,(H2,16,20,24)(H2,17,21,25)/b18-12+,19-13+
InChIKeyVHDJLAROOZWNJM-KLCVKJMQSA-N
XLogP1.20
TPSA90.66 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.56
LogP ≤ 51.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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'}

Analyze 1-[(E)-[(3E)-1-(3,5-dimethylpyrazol-1-yl)-3-(ethylcarbamothioylhydrazinylidene)butan-2-ylidene]amino]-3-ethylthiourea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]amino]-3-ethylthiourea
CID 4290547
copper-64;1-ethyl-3-[(Z)-[(3E)-3-(ethylcarbamothioylhydrazinylidene)butan-2-ylidene]amino]thiourea
CID 10450672
1-ethyl-3,5-dimethylpyrazole
CID 565993
1-[(Z)-3-chloro-2-methylprop-2-enyl]-3,5-dimethylpyrazole
CID 106440153
2-(3,5-dimethylpyrazol-1-yl)-N-propan-2-ylacetamide
CID 19525814
2-(3,5-dimethylpyrazol-1-yl)-N-[(2R)-2-(ethylamino)propyl]acetamide
CID 120654961
2-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]amino]butanoic acid
CID 43648238
N-(2-aminopropyl)-2-(3,5-dimethylpyrazol-1-yl)acetamide
CID 63733136
2-(3,5-dimethylpyrazol-1-yl)-N-(2-hydroxyethyl)acetamide
CID 573590
2-(3,5-dimethylpyrazol-1-yl)-N-[(E)-1-(2-hydroxyphenyl)ethylideneamino]acetamide
CID 135582560
2-(3,5-dimethylpyrazol-1-yl)-N-[(Z)-1-phenylbutan-2-ylideneamino]acetamide
CID 6147863
1-(4-chlorophenyl)-3-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]amino]thiourea
CID 8786332

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-[(3E)-1-(3,5-dimethylpyrazol-1-yl)-3-(ethylcarbamothioylhydrazinylidene)butan-2-ylidene]amino]-3-ethylthiourea?
The IUPAC name of 1-[(E)-[(3E)-1-(3,5-dimethylpyrazol-1-yl)-3-(ethylcarbamothioylhydrazinylidene)butan-2-ylidene]amino]-3-ethylthiourea (CID 162740731) is 1-[(E)-[(3E)-1-(3,5-dimethylpyrazol-1-yl)-3-(ethylcarbamothioylhydrazinylidene)butan-2-ylidene]amino]-3-ethylthiourea.
What is the SMILES notation for 1-[(E)-[(3E)-1-(3,5-dimethylpyrazol-1-yl)-3-(ethylcarbamothioylhydrazinylidene)butan-2-ylidene]amino]-3-ethylthiourea?
The canonical SMILES for 1-[(E)-[(3E)-1-(3,5-dimethylpyrazol-1-yl)-3-(ethylcarbamothioylhydrazinylidene)butan-2-ylidene]amino]-3-ethylthiourea is CCNC(=S)N/N=C(C)/C(Cn1nc(C)cc1C)=N/NC(=S)NCC.
What is the InChIKey of 1-[(E)-[(3E)-1-(3,5-dimethylpyrazol-1-yl)-3-(ethylcarbamothioylhydrazinylidene)butan-2-ylidene]amino]-3-ethylthiourea?
The InChIKey is VHDJLAROOZWNJM-KLCVKJMQSA-N. The full InChI is InChI=1S/C15H26N8S2/c1-6-16-14(24)20-18-12(5)13(19-21-15(25)17-7-2)9-23-11(4)8-10(3)22-23/h8H,6-7,9H2,1-5H3,(H2,16,20,24)(H2,17,21,25)/b18-12+,19-13+.
What are the key properties of 1-[(E)-[(3E)-1-(3,5-dimethylpyrazol-1-yl)-3-(ethylcarbamothioylhydrazinylidene)butan-2-ylidene]amino]-3-ethylthiourea?
1-[(E)-[(3E)-1-(3,5-dimethylpyrazol-1-yl)-3-(ethylcarbamothioylhydrazinylidene)butan-2-ylidene]amino]-3-ethylthiourea has a molecular weight of 382.56 g/mol, XLogP of 1.20, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-[(3E)-1-(3,5-dimethylpyrazol-1-yl)-3-(ethylcarbamothioylhydrazinylidene)butan-2-ylidene]amino]-3-ethylthiourea is sourced from PubChem (CID 162740731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).