1-ethyl-3-[[1-(ethylcarbamothioylhydrazinylidene)-1-(4-methoxyphenyl)propan-2-ylidene]amino]thiourea

C16H24N6OS2 — CID 161201196

IUPAC1-ethyl-3-[[1-(ethylcarbamothioylhydrazinylidene)-1-(4-methoxyphenyl)propan-2-ylidene]amino]thiourea
SMILESCCNC(=S)NN=C(C)C(=NNC(=S)NCC)c1ccc(OC)cc1
InChIInChI=1S/C16H24N6OS2/c1-5-17-15(24)21-19-11(3)14(20-22-16(25)18-6-2)12-7-9-13(23-4)10-8-12/h7-10H,5-6H2,1-4H3,(H2,17,21,24)(H2,18,22,25)
InChIKeyAULPYNXSNFRBIS-UHFFFAOYSA-N
MW380.54 g/mol
LogP1.74
Rot. Bonds7

About 1-ethyl-3-[[1-(ethylcarbamothioylhydrazinylidene)-1-(4-methoxyphenyl)propan-2-ylidene]amino]thiourea

1-ethyl-3-[[1-(ethylcarbamothioylhydrazinylidene)-1-(4-methoxyphenyl)propan-2-ylidene]amino]thiourea (PubChem CID 161201196) has the molecular formula C16H24N6OS2 and a molecular weight of 380.54 g/mol. Its IUPAC name is 1-ethyl-3-[[1-(ethylcarbamothioylhydrazinylidene)-1-(4-methoxyphenyl)propan-2-ylidene]amino]thiourea.

Molecular Properties

Compound Name1-ethyl-3-[[1-(ethylcarbamothioylhydrazinylidene)-1-(4-methoxyphenyl)propan-2-ylidene]amino]thiourea
PubChem CID161201196
Molecular FormulaC16H24N6OS2
Molecular Weight380.54 g/mol
Exact Mass380.15
IUPAC Name1-ethyl-3-[[1-(ethylcarbamothioylhydrazinylidene)-1-(4-methoxyphenyl)propan-2-ylidene]amino]thiourea
SMILESCCNC(=S)NN=C(C)C(=NNC(=S)NCC)c1ccc(OC)cc1
InChIInChI=1S/C16H24N6OS2/c1-5-17-15(24)21-19-11(3)14(20-22-16(25)18-6-2)12-7-9-13(23-4)10-8-12/h7-10H,5-6H2,1-4H3,(H2,17,21,24)(H2,18,22,25)
InChIKeyAULPYNXSNFRBIS-UHFFFAOYSA-N
XLogP1.74
TPSA82.07 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.54
LogP ≤ 51.74
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-ethyl-3-[[1-(ethylcarbamothioylhydrazinylidene)-1-(4-methoxyphenyl)propan-2-ylidene]amino]thiourea?
The IUPAC name of 1-ethyl-3-[[1-(ethylcarbamothioylhydrazinylidene)-1-(4-methoxyphenyl)propan-2-ylidene]amino]thiourea (CID 161201196) is 1-ethyl-3-[[1-(ethylcarbamothioylhydrazinylidene)-1-(4-methoxyphenyl)propan-2-ylidene]amino]thiourea.
What is the SMILES notation for 1-ethyl-3-[[1-(ethylcarbamothioylhydrazinylidene)-1-(4-methoxyphenyl)propan-2-ylidene]amino]thiourea?
The canonical SMILES for 1-ethyl-3-[[1-(ethylcarbamothioylhydrazinylidene)-1-(4-methoxyphenyl)propan-2-ylidene]amino]thiourea is CCNC(=S)NN=C(C)C(=NNC(=S)NCC)c1ccc(OC)cc1.
What is the InChIKey of 1-ethyl-3-[[1-(ethylcarbamothioylhydrazinylidene)-1-(4-methoxyphenyl)propan-2-ylidene]amino]thiourea?
The InChIKey is AULPYNXSNFRBIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N6OS2/c1-5-17-15(24)21-19-11(3)14(20-22-16(25)18-6-2)12-7-9-13(23-4)10-8-12/h7-10H,5-6H2,1-4H3,(H2,17,21,24)(H2,18,22,25).
What are the key properties of 1-ethyl-3-[[1-(ethylcarbamothioylhydrazinylidene)-1-(4-methoxyphenyl)propan-2-ylidene]amino]thiourea?
1-ethyl-3-[[1-(ethylcarbamothioylhydrazinylidene)-1-(4-methoxyphenyl)propan-2-ylidene]amino]thiourea has a molecular weight of 380.54 g/mol, XLogP of 1.74, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[[1-(ethylcarbamothioylhydrazinylidene)-1-(4-methoxyphenyl)propan-2-ylidene]amino]thiourea is sourced from PubChem (CID 161201196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).