1-[(E)-[(2E)-1-(1,2-dimethyl-5-phenylpyrrol-3-yl)-2-(ethylcarbamothioylhydrazinylidene)propylidene]amino]-3-propan-2-ylthiourea

C22H31N7S2 — CID 167361164

IUPAC1-[(E)-[(2E)-1-(1,2-dimethyl-5-phenylpyrrol-3-yl)-2-(ethylcarbamothioylhydrazinylidene)propylidene]amino]-3-propan-2-ylthiourea
SMILESCCNC(=S)N/N=C(C)/C(=N/NC(=S)NC(C)C)c1cc(-c2ccccc2)n(C)c1C
InChIInChI=1S/C22H31N7S2/c1-7-23-21(30)27-25-15(4)20(26-28-22(31)24-14(2)3)18-13-19(29(6)16(18)5)17-11-9-8-10-12-17/h8-14H,7H2,1-6H3,(H2,23,27,30)(H2,24,28,31)/b25-15+,26-20-
InChIKeyHPRHDBSTYFCIHH-PTQXYTRWSA-N
MW457.67 g/mol
LogP3.44
Rot. Bonds7

About 1-[(E)-[(2E)-1-(1,2-dimethyl-5-phenylpyrrol-3-yl)-2-(ethylcarbamothioylhydrazinylidene)propylidene]amino]-3-propan-2-ylthiourea

1-[(E)-[(2E)-1-(1,2-dimethyl-5-phenylpyrrol-3-yl)-2-(ethylcarbamothioylhydrazinylidene)propylidene]amino]-3-propan-2-ylthiourea (PubChem CID 167361164) has the molecular formula C22H31N7S2 and a molecular weight of 457.67 g/mol. Its IUPAC name is 1-[(E)-[(2E)-1-(1,2-dimethyl-5-phenylpyrrol-3-yl)-2-(ethylcarbamothioylhydrazinylidene)propylidene]amino]-3-propan-2-ylthiourea.

Molecular Properties

Compound Name1-[(E)-[(2E)-1-(1,2-dimethyl-5-phenylpyrrol-3-yl)-2-(ethylcarbamothioylhydrazinylidene)propylidene]amino]-3-propan-2-ylthiourea
PubChem CID167361164
Molecular FormulaC22H31N7S2
Molecular Weight457.67 g/mol
Exact Mass457.21
IUPAC Name1-[(E)-[(2E)-1-(1,2-dimethyl-5-phenylpyrrol-3-yl)-2-(ethylcarbamothioylhydrazinylidene)propylidene]amino]-3-propan-2-ylthiourea
SMILESCCNC(=S)N/N=C(C)/C(=N/NC(=S)NC(C)C)c1cc(-c2ccccc2)n(C)c1C
InChIInChI=1S/C22H31N7S2/c1-7-23-21(30)27-25-15(4)20(26-28-22(31)24-14(2)3)18-13-19(29(6)16(18)5)17-11-9-8-10-12-17/h8-14H,7H2,1-6H3,(H2,23,27,30)(H2,24,28,31)/b25-15+,26-20-
InChIKeyHPRHDBSTYFCIHH-PTQXYTRWSA-N
XLogP3.44
TPSA77.77 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.67
LogP ≤ 53.44
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-[(E)-[(2E)-1-(1,2-dimethyl-5-phenylpyrrol-3-yl)-2-(ethylcarbamothioylhydrazinylidene)propylidene]amino]-3-propan-2-ylthiourea?
The IUPAC name of 1-[(E)-[(2E)-1-(1,2-dimethyl-5-phenylpyrrol-3-yl)-2-(ethylcarbamothioylhydrazinylidene)propylidene]amino]-3-propan-2-ylthiourea (CID 167361164) is 1-[(E)-[(2E)-1-(1,2-dimethyl-5-phenylpyrrol-3-yl)-2-(ethylcarbamothioylhydrazinylidene)propylidene]amino]-3-propan-2-ylthiourea.
What is the SMILES notation for 1-[(E)-[(2E)-1-(1,2-dimethyl-5-phenylpyrrol-3-yl)-2-(ethylcarbamothioylhydrazinylidene)propylidene]amino]-3-propan-2-ylthiourea?
The canonical SMILES for 1-[(E)-[(2E)-1-(1,2-dimethyl-5-phenylpyrrol-3-yl)-2-(ethylcarbamothioylhydrazinylidene)propylidene]amino]-3-propan-2-ylthiourea is CCNC(=S)N/N=C(C)/C(=N/NC(=S)NC(C)C)c1cc(-c2ccccc2)n(C)c1C.
What is the InChIKey of 1-[(E)-[(2E)-1-(1,2-dimethyl-5-phenylpyrrol-3-yl)-2-(ethylcarbamothioylhydrazinylidene)propylidene]amino]-3-propan-2-ylthiourea?
The InChIKey is HPRHDBSTYFCIHH-PTQXYTRWSA-N. The full InChI is InChI=1S/C22H31N7S2/c1-7-23-21(30)27-25-15(4)20(26-28-22(31)24-14(2)3)18-13-19(29(6)16(18)5)17-11-9-8-10-12-17/h8-14H,7H2,1-6H3,(H2,23,27,30)(H2,24,28,31)/b25-15+,26-20-.
What are the key properties of 1-[(E)-[(2E)-1-(1,2-dimethyl-5-phenylpyrrol-3-yl)-2-(ethylcarbamothioylhydrazinylidene)propylidene]amino]-3-propan-2-ylthiourea?
1-[(E)-[(2E)-1-(1,2-dimethyl-5-phenylpyrrol-3-yl)-2-(ethylcarbamothioylhydrazinylidene)propylidene]amino]-3-propan-2-ylthiourea has a molecular weight of 457.67 g/mol, XLogP of 3.44, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-[(2E)-1-(1,2-dimethyl-5-phenylpyrrol-3-yl)-2-(ethylcarbamothioylhydrazinylidene)propylidene]amino]-3-propan-2-ylthiourea is sourced from PubChem (CID 167361164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).