1-methyl-3-[(E)-[(1E)-1-(methylcarbamothioylhydrazinylidene)-1-(1-pyridin-4-ylcyclopentyl)propan-2-ylidene]amino]thiourea

C17H25N7S2 — CID 167361317

IUPAC1-methyl-3-[(E)-[(1E)-1-(methylcarbamothioylhydrazinylidene)-1-(1-pyridin-4-ylcyclopentyl)propan-2-ylidene]amino]thiourea
SMILESCNC(=S)N/N=C(C)/C(=N/NC(=S)NC)C1(c2ccncc2)CCCC1
InChIInChI=1S/C17H25N7S2/c1-12(21-23-15(25)18-2)14(22-24-16(26)19-3)17(8-4-5-9-17)13-6-10-20-11-7-13/h6-7,10-11H,4-5,8-9H2,1-3H3,(H2,18,23,25)(H2,19,24,26)/b21-12+,22-14-
InChIKeyPCUPYFFLHJYCNS-UZSQJKSFSA-N
MW391.57 g/mol
LogP1.81
Rot. Bonds5

About 1-methyl-3-[(E)-[(1E)-1-(methylcarbamothioylhydrazinylidene)-1-(1-pyridin-4-ylcyclopentyl)propan-2-ylidene]amino]thiourea

1-methyl-3-[(E)-[(1E)-1-(methylcarbamothioylhydrazinylidene)-1-(1-pyridin-4-ylcyclopentyl)propan-2-ylidene]amino]thiourea (PubChem CID 167361317) has the molecular formula C17H25N7S2 and a molecular weight of 391.57 g/mol. Its IUPAC name is 1-methyl-3-[(E)-[(1E)-1-(methylcarbamothioylhydrazinylidene)-1-(1-pyridin-4-ylcyclopentyl)propan-2-ylidene]amino]thiourea.

Molecular Properties

Compound Name1-methyl-3-[(E)-[(1E)-1-(methylcarbamothioylhydrazinylidene)-1-(1-pyridin-4-ylcyclopentyl)propan-2-ylidene]amino]thiourea
PubChem CID167361317
Molecular FormulaC17H25N7S2
Molecular Weight391.57 g/mol
Exact Mass391.16
IUPAC Name1-methyl-3-[(E)-[(1E)-1-(methylcarbamothioylhydrazinylidene)-1-(1-pyridin-4-ylcyclopentyl)propan-2-ylidene]amino]thiourea
SMILESCNC(=S)N/N=C(C)/C(=N/NC(=S)NC)C1(c2ccncc2)CCCC1
InChIInChI=1S/C17H25N7S2/c1-12(21-23-15(25)18-2)14(22-24-16(26)19-3)17(8-4-5-9-17)13-6-10-20-11-7-13/h6-7,10-11H,4-5,8-9H2,1-3H3,(H2,18,23,25)(H2,19,24,26)/b21-12+,22-14-
InChIKeyPCUPYFFLHJYCNS-UZSQJKSFSA-N
XLogP1.81
TPSA85.73 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.57
LogP ≤ 51.81
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-methyl-3-[(E)-[(1E)-1-(methylcarbamothioylhydrazinylidene)-1-(1-pyridin-4-ylcyclopentyl)propan-2-ylidene]amino]thiourea?
The IUPAC name of 1-methyl-3-[(E)-[(1E)-1-(methylcarbamothioylhydrazinylidene)-1-(1-pyridin-4-ylcyclopentyl)propan-2-ylidene]amino]thiourea (CID 167361317) is 1-methyl-3-[(E)-[(1E)-1-(methylcarbamothioylhydrazinylidene)-1-(1-pyridin-4-ylcyclopentyl)propan-2-ylidene]amino]thiourea.
What is the SMILES notation for 1-methyl-3-[(E)-[(1E)-1-(methylcarbamothioylhydrazinylidene)-1-(1-pyridin-4-ylcyclopentyl)propan-2-ylidene]amino]thiourea?
The canonical SMILES for 1-methyl-3-[(E)-[(1E)-1-(methylcarbamothioylhydrazinylidene)-1-(1-pyridin-4-ylcyclopentyl)propan-2-ylidene]amino]thiourea is CNC(=S)N/N=C(C)/C(=N/NC(=S)NC)C1(c2ccncc2)CCCC1.
What is the InChIKey of 1-methyl-3-[(E)-[(1E)-1-(methylcarbamothioylhydrazinylidene)-1-(1-pyridin-4-ylcyclopentyl)propan-2-ylidene]amino]thiourea?
The InChIKey is PCUPYFFLHJYCNS-UZSQJKSFSA-N. The full InChI is InChI=1S/C17H25N7S2/c1-12(21-23-15(25)18-2)14(22-24-16(26)19-3)17(8-4-5-9-17)13-6-10-20-11-7-13/h6-7,10-11H,4-5,8-9H2,1-3H3,(H2,18,23,25)(H2,19,24,26)/b21-12+,22-14-.
What are the key properties of 1-methyl-3-[(E)-[(1E)-1-(methylcarbamothioylhydrazinylidene)-1-(1-pyridin-4-ylcyclopentyl)propan-2-ylidene]amino]thiourea?
1-methyl-3-[(E)-[(1E)-1-(methylcarbamothioylhydrazinylidene)-1-(1-pyridin-4-ylcyclopentyl)propan-2-ylidene]amino]thiourea has a molecular weight of 391.57 g/mol, XLogP of 1.81, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[(E)-[(1E)-1-(methylcarbamothioylhydrazinylidene)-1-(1-pyridin-4-ylcyclopentyl)propan-2-ylidene]amino]thiourea is sourced from PubChem (CID 167361317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).