N-[(3S)-4-(cyclopropanecarbonylcarbamothioyl)-3-methylpiperazine-1-carbothioyl]cyclopropanecarboxamide

C15H22N4O2S2 — CID 2420422

IUPACN-[(3S)-4-(cyclopropanecarbonylcarbamothioyl)-3-methylpiperazine-1-carbothioyl]cyclopropanecarboxamide
SMILESC[C@H]1CN(C(=S)NC(=O)C2CC2)CCN1C(=S)NC(=O)C1CC1
InChIInChI=1S/C15H22N4O2S2/c1-9-8-18(14(22)16-12(20)10-2-3-10)6-7-19(9)15(23)17-13(21)11-4-5-11/h9-11H,2-8H2,1H3,(H,16,20,22)(H,17,21,23)/t9-/m0/s1
InChIKeyHOCIIDLHPIIMBC-VIFPVBQESA-N
MW354.50 g/mol
LogP0.61
Rot. Bonds2

About N-[(3S)-4-(cyclopropanecarbonylcarbamothioyl)-3-methylpiperazine-1-carbothioyl]cyclopropanecarboxamide

N-[(3S)-4-(cyclopropanecarbonylcarbamothioyl)-3-methylpiperazine-1-carbothioyl]cyclopropanecarboxamide (PubChem CID 2420422) has the molecular formula C15H22N4O2S2 and a molecular weight of 354.50 g/mol. Its IUPAC name is N-[(3S)-4-(cyclopropanecarbonylcarbamothioyl)-3-methylpiperazine-1-carbothioyl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[(3S)-4-(cyclopropanecarbonylcarbamothioyl)-3-methylpiperazine-1-carbothioyl]cyclopropanecarboxamide
PubChem CID2420422
Molecular FormulaC15H22N4O2S2
Molecular Weight354.50 g/mol
Exact Mass354.12
IUPAC NameN-[(3S)-4-(cyclopropanecarbonylcarbamothioyl)-3-methylpiperazine-1-carbothioyl]cyclopropanecarboxamide
SMILESC[C@H]1CN(C(=S)NC(=O)C2CC2)CCN1C(=S)NC(=O)C1CC1
InChIInChI=1S/C15H22N4O2S2/c1-9-8-18(14(22)16-12(20)10-2-3-10)6-7-19(9)15(23)17-13(21)11-4-5-11/h9-11H,2-8H2,1H3,(H,16,20,22)(H,17,21,23)/t9-/m0/s1
InChIKeyHOCIIDLHPIIMBC-VIFPVBQESA-N
XLogP0.61
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.50
LogP ≤ 50.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(3S)-4-(cyclopropanecarbonylcarbamothioyl)-3-methylpiperazine-1-carbothioyl]cyclopropanecarboxamide?
The IUPAC name of N-[(3S)-4-(cyclopropanecarbonylcarbamothioyl)-3-methylpiperazine-1-carbothioyl]cyclopropanecarboxamide (CID 2420422) is N-[(3S)-4-(cyclopropanecarbonylcarbamothioyl)-3-methylpiperazine-1-carbothioyl]cyclopropanecarboxamide.
What is the SMILES notation for N-[(3S)-4-(cyclopropanecarbonylcarbamothioyl)-3-methylpiperazine-1-carbothioyl]cyclopropanecarboxamide?
The canonical SMILES for N-[(3S)-4-(cyclopropanecarbonylcarbamothioyl)-3-methylpiperazine-1-carbothioyl]cyclopropanecarboxamide is C[C@H]1CN(C(=S)NC(=O)C2CC2)CCN1C(=S)NC(=O)C1CC1.
What is the InChIKey of N-[(3S)-4-(cyclopropanecarbonylcarbamothioyl)-3-methylpiperazine-1-carbothioyl]cyclopropanecarboxamide?
The InChIKey is HOCIIDLHPIIMBC-VIFPVBQESA-N. The full InChI is InChI=1S/C15H22N4O2S2/c1-9-8-18(14(22)16-12(20)10-2-3-10)6-7-19(9)15(23)17-13(21)11-4-5-11/h9-11H,2-8H2,1H3,(H,16,20,22)(H,17,21,23)/t9-/m0/s1.
What are the key properties of N-[(3S)-4-(cyclopropanecarbonylcarbamothioyl)-3-methylpiperazine-1-carbothioyl]cyclopropanecarboxamide?
N-[(3S)-4-(cyclopropanecarbonylcarbamothioyl)-3-methylpiperazine-1-carbothioyl]cyclopropanecarboxamide has a molecular weight of 354.50 g/mol, XLogP of 0.61, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-4-(cyclopropanecarbonylcarbamothioyl)-3-methylpiperazine-1-carbothioyl]cyclopropanecarboxamide is sourced from PubChem (CID 2420422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).