1-[(Z)-[(2Z)-1-(5-chlorothiophen-2-yl)-2-(ethylcarbamothioylhydrazinylidene)ethylidene]amino]-3-ethylthiourea

C12H17ClN6S3 — CID 162741304

IUPAC1-[(Z)-[(2Z)-1-(5-chlorothiophen-2-yl)-2-(ethylcarbamothioylhydrazinylidene)ethylidene]amino]-3-ethylthiourea
SMILESCCNC(=S)N/N=C\C(=N\NC(=S)NCC)c1ccc(Cl)s1
InChIInChI=1S/C12H17ClN6S3/c1-3-14-11(20)18-16-7-8(9-5-6-10(13)22-9)17-19-12(21)15-4-2/h5-7H,3-4H2,1-2H3,(H2,14,18,20)(H2,15,19,21)/b16-7-,17-8-
InChIKeySAQRGQSWOJBSJQ-DNRQYRRUSA-N
MW376.96 g/mol
LogP2.06
Rot. Bonds6

About 1-[(Z)-[(2Z)-1-(5-chlorothiophen-2-yl)-2-(ethylcarbamothioylhydrazinylidene)ethylidene]amino]-3-ethylthiourea

1-[(Z)-[(2Z)-1-(5-chlorothiophen-2-yl)-2-(ethylcarbamothioylhydrazinylidene)ethylidene]amino]-3-ethylthiourea (PubChem CID 162741304) has the molecular formula C12H17ClN6S3 and a molecular weight of 376.96 g/mol. Its IUPAC name is 1-[(Z)-[(2Z)-1-(5-chlorothiophen-2-yl)-2-(ethylcarbamothioylhydrazinylidene)ethylidene]amino]-3-ethylthiourea.

Molecular Properties

Compound Name1-[(Z)-[(2Z)-1-(5-chlorothiophen-2-yl)-2-(ethylcarbamothioylhydrazinylidene)ethylidene]amino]-3-ethylthiourea
PubChem CID162741304
Molecular FormulaC12H17ClN6S3
Molecular Weight376.96 g/mol
Exact Mass376.04
IUPAC Name1-[(Z)-[(2Z)-1-(5-chlorothiophen-2-yl)-2-(ethylcarbamothioylhydrazinylidene)ethylidene]amino]-3-ethylthiourea
SMILESCCNC(=S)N/N=C\C(=N\NC(=S)NCC)c1ccc(Cl)s1
InChIInChI=1S/C12H17ClN6S3/c1-3-14-11(20)18-16-7-8(9-5-6-10(13)22-9)17-19-12(21)15-4-2/h5-7H,3-4H2,1-2H3,(H2,14,18,20)(H2,15,19,21)/b16-7-,17-8-
InChIKeySAQRGQSWOJBSJQ-DNRQYRRUSA-N
XLogP2.06
TPSA72.84 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.96
LogP ≤ 52.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of 1-[(Z)-[(2Z)-1-(5-chlorothiophen-2-yl)-2-(ethylcarbamothioylhydrazinylidene)ethylidene]amino]-3-ethylthiourea?
The IUPAC name of 1-[(Z)-[(2Z)-1-(5-chlorothiophen-2-yl)-2-(ethylcarbamothioylhydrazinylidene)ethylidene]amino]-3-ethylthiourea (CID 162741304) is 1-[(Z)-[(2Z)-1-(5-chlorothiophen-2-yl)-2-(ethylcarbamothioylhydrazinylidene)ethylidene]amino]-3-ethylthiourea.
What is the SMILES notation for 1-[(Z)-[(2Z)-1-(5-chlorothiophen-2-yl)-2-(ethylcarbamothioylhydrazinylidene)ethylidene]amino]-3-ethylthiourea?
The canonical SMILES for 1-[(Z)-[(2Z)-1-(5-chlorothiophen-2-yl)-2-(ethylcarbamothioylhydrazinylidene)ethylidene]amino]-3-ethylthiourea is CCNC(=S)N/N=C\C(=N\NC(=S)NCC)c1ccc(Cl)s1.
What is the InChIKey of 1-[(Z)-[(2Z)-1-(5-chlorothiophen-2-yl)-2-(ethylcarbamothioylhydrazinylidene)ethylidene]amino]-3-ethylthiourea?
The InChIKey is SAQRGQSWOJBSJQ-DNRQYRRUSA-N. The full InChI is InChI=1S/C12H17ClN6S3/c1-3-14-11(20)18-16-7-8(9-5-6-10(13)22-9)17-19-12(21)15-4-2/h5-7H,3-4H2,1-2H3,(H2,14,18,20)(H2,15,19,21)/b16-7-,17-8-.
What are the key properties of 1-[(Z)-[(2Z)-1-(5-chlorothiophen-2-yl)-2-(ethylcarbamothioylhydrazinylidene)ethylidene]amino]-3-ethylthiourea?
1-[(Z)-[(2Z)-1-(5-chlorothiophen-2-yl)-2-(ethylcarbamothioylhydrazinylidene)ethylidene]amino]-3-ethylthiourea has a molecular weight of 376.96 g/mol, XLogP of 2.06, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(Z)-[(2Z)-1-(5-chlorothiophen-2-yl)-2-(ethylcarbamothioylhydrazinylidene)ethylidene]amino]-3-ethylthiourea is sourced from PubChem (CID 162741304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).