3-[[1-(diethylcarbamothioylhydrazinylidene)-1-pyrimidin-2-ylpropan-2-ylidene]amino]-1,1-diethylthiourea

C17H28N8S2 — CID 158465057

IUPAC3-[[1-(diethylcarbamothioylhydrazinylidene)-1-pyrimidin-2-ylpropan-2-ylidene]amino]-1,1-diethylthiourea
SMILESCCN(CC)C(=S)NN=C(C)C(=NNC(=S)N(CC)CC)c1ncccn1
InChIInChI=1S/C17H28N8S2/c1-6-24(7-2)16(26)22-20-13(5)14(15-18-11-10-12-19-15)21-23-17(27)25(8-3)9-4/h10-12H,6-9H2,1-5H3,(H,22,26)(H,23,27)
InChIKeyAZPYWCRZQZBNNW-UHFFFAOYSA-N
MW408.60 g/mol
LogP1.99
Rot. Bonds8

About 3-[[1-(diethylcarbamothioylhydrazinylidene)-1-pyrimidin-2-ylpropan-2-ylidene]amino]-1,1-diethylthiourea

3-[[1-(diethylcarbamothioylhydrazinylidene)-1-pyrimidin-2-ylpropan-2-ylidene]amino]-1,1-diethylthiourea (PubChem CID 158465057) has the molecular formula C17H28N8S2 and a molecular weight of 408.60 g/mol. Its IUPAC name is 3-[[1-(diethylcarbamothioylhydrazinylidene)-1-pyrimidin-2-ylpropan-2-ylidene]amino]-1,1-diethylthiourea.

Molecular Properties

Compound Name3-[[1-(diethylcarbamothioylhydrazinylidene)-1-pyrimidin-2-ylpropan-2-ylidene]amino]-1,1-diethylthiourea
PubChem CID158465057
Molecular FormulaC17H28N8S2
Molecular Weight408.60 g/mol
Exact Mass408.19
IUPAC Name3-[[1-(diethylcarbamothioylhydrazinylidene)-1-pyrimidin-2-ylpropan-2-ylidene]amino]-1,1-diethylthiourea
SMILESCCN(CC)C(=S)NN=C(C)C(=NNC(=S)N(CC)CC)c1ncccn1
InChIInChI=1S/C17H28N8S2/c1-6-24(7-2)16(26)22-20-13(5)14(15-18-11-10-12-19-15)21-23-17(27)25(8-3)9-4/h10-12H,6-9H2,1-5H3,(H,22,26)(H,23,27)
InChIKeyAZPYWCRZQZBNNW-UHFFFAOYSA-N
XLogP1.99
TPSA81.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.60
LogP ≤ 51.99
H-Bond Donors ≤ 52
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 3-[[1-(diethylcarbamothioylhydrazinylidene)-1-pyrimidin-2-ylpropan-2-ylidene]amino]-1,1-diethylthiourea 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

3-[[1-(diethylcarbamothioylhydrazinylidene)-1-(4-methylphenyl)propan-2-ylidene]amino]-1,1-diethylthiourea
CID 160778161
1-ethyl-3-[[1-pyrimidin-2-yl-2-(2,2,2-trifluoroethylcarbamothioylhydrazinylidene)propylidene]amino]thiourea
CID 159644018
3-[(E)-1-[6-[(Z)-N-(diethylcarbamothioylamino)-C-methylcarbonimidoyl]-2-pyridinyl]ethylideneamino]-1,1-diethylthiourea
CID 5465930
3-[[2-(diethylcarbamothioylhydrazinylidene)-1-(4-ethoxyphenyl)-2-phenylethylidene]amino]-1,1-diethylthiourea
CID 147427246
dichlorocopper;1,1-diethyl-3-[[phenyl(pyridin-2-yl)methylidene]amino]thiourea
CID 3005727
N-[(E)-1-pyrimidin-2-ylethylideneamino]ethanamine
CID 169197447
copper [N,N-diethyl-N'-(1-pyridin-2-ylethylideneamino)carbamimidoyl]sulfanium
CID 50909621
bis([N,N-diethyl-N'-(1-pyridin-2-ylethylideneamino)carbamimidoyl]sulfanium);nickel(2+)
CID 5036858
1-[2-(dimethylamino)ethyl]-3-(dipyridin-2-ylmethylideneamino)-1-methylthiourea
CID 58752142
2-N,6-N-bis(diethylcarbamothioyl)pyridine-2,6-dicarboxamide
CID 132595682
1,1-diethyl-3-pyridin-3-ylthiourea
CID 60640914
3-[(E)-1-(3-ethylpyrazin-2-yl)ethylideneamino]-1,1-dimethylthiourea
CID 155804403

Frequently Asked Questions

What is the IUPAC name of 3-[[1-(diethylcarbamothioylhydrazinylidene)-1-pyrimidin-2-ylpropan-2-ylidene]amino]-1,1-diethylthiourea?
The IUPAC name of 3-[[1-(diethylcarbamothioylhydrazinylidene)-1-pyrimidin-2-ylpropan-2-ylidene]amino]-1,1-diethylthiourea (CID 158465057) is 3-[[1-(diethylcarbamothioylhydrazinylidene)-1-pyrimidin-2-ylpropan-2-ylidene]amino]-1,1-diethylthiourea.
What is the SMILES notation for 3-[[1-(diethylcarbamothioylhydrazinylidene)-1-pyrimidin-2-ylpropan-2-ylidene]amino]-1,1-diethylthiourea?
The canonical SMILES for 3-[[1-(diethylcarbamothioylhydrazinylidene)-1-pyrimidin-2-ylpropan-2-ylidene]amino]-1,1-diethylthiourea is CCN(CC)C(=S)NN=C(C)C(=NNC(=S)N(CC)CC)c1ncccn1.
What is the InChIKey of 3-[[1-(diethylcarbamothioylhydrazinylidene)-1-pyrimidin-2-ylpropan-2-ylidene]amino]-1,1-diethylthiourea?
The InChIKey is AZPYWCRZQZBNNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N8S2/c1-6-24(7-2)16(26)22-20-13(5)14(15-18-11-10-12-19-15)21-23-17(27)25(8-3)9-4/h10-12H,6-9H2,1-5H3,(H,22,26)(H,23,27).
What are the key properties of 3-[[1-(diethylcarbamothioylhydrazinylidene)-1-pyrimidin-2-ylpropan-2-ylidene]amino]-1,1-diethylthiourea?
3-[[1-(diethylcarbamothioylhydrazinylidene)-1-pyrimidin-2-ylpropan-2-ylidene]amino]-1,1-diethylthiourea has a molecular weight of 408.60 g/mol, XLogP of 1.99, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(diethylcarbamothioylhydrazinylidene)-1-pyrimidin-2-ylpropan-2-ylidene]amino]-1,1-diethylthiourea is sourced from PubChem (CID 158465057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).