N'-(cyclopropanecarbothioyl)-2-[[cyclopropanecarbothioyl(methyl)amino]sulfamoyl]-N'-methyl-3-(propan-2-ylamino)prop-2-enehydrazide

C16H27N5O3S3 — CID 87109121

IUPACN'-(cyclopropanecarbothioyl)-2-[[cyclopropanecarbothioyl(methyl)amino]sulfamoyl]-N'-methyl-3-(propan-2-ylamino)prop-2-enehydrazide
SMILESCC(C)NC=C(C(=O)NN(C)C(=S)C1CC1)S(=O)(=O)NN(C)C(=S)C1CC1
InChIInChI=1S/C16H27N5O3S3/c1-10(2)17-9-13(14(22)18-20(3)15(25)11-5-6-11)27(23,24)19-21(4)16(26)12-7-8-12/h9-12,17,19H,5-8H2,1-4H3,(H,18,22)
InChIKeyQEVIXKXKBVRCQW-UHFFFAOYSA-N
MW433.63 g/mol
LogP1.03
Rot. Bonds8

About N'-(cyclopropanecarbothioyl)-2-[[cyclopropanecarbothioyl(methyl)amino]sulfamoyl]-N'-methyl-3-(propan-2-ylamino)prop-2-enehydrazide

N'-(cyclopropanecarbothioyl)-2-[[cyclopropanecarbothioyl(methyl)amino]sulfamoyl]-N'-methyl-3-(propan-2-ylamino)prop-2-enehydrazide (PubChem CID 87109121) has the molecular formula C16H27N5O3S3 and a molecular weight of 433.63 g/mol. Its IUPAC name is N'-(cyclopropanecarbothioyl)-2-[[cyclopropanecarbothioyl(methyl)amino]sulfamoyl]-N'-methyl-3-(propan-2-ylamino)prop-2-enehydrazide.

Molecular Properties

Compound NameN'-(cyclopropanecarbothioyl)-2-[[cyclopropanecarbothioyl(methyl)amino]sulfamoyl]-N'-methyl-3-(propan-2-ylamino)prop-2-enehydrazide
PubChem CID87109121
Molecular FormulaC16H27N5O3S3
Molecular Weight433.63 g/mol
Exact Mass433.13
IUPAC NameN'-(cyclopropanecarbothioyl)-2-[[cyclopropanecarbothioyl(methyl)amino]sulfamoyl]-N'-methyl-3-(propan-2-ylamino)prop-2-enehydrazide
SMILESCC(C)NC=C(C(=O)NN(C)C(=S)C1CC1)S(=O)(=O)NN(C)C(=S)C1CC1
InChIInChI=1S/C16H27N5O3S3/c1-10(2)17-9-13(14(22)18-20(3)15(25)11-5-6-11)27(23,24)19-21(4)16(26)12-7-8-12/h9-12,17,19H,5-8H2,1-4H3,(H,18,22)
InChIKeyQEVIXKXKBVRCQW-UHFFFAOYSA-N
XLogP1.03
TPSA93.78 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.63
LogP ≤ 51.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_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 N'-(cyclopropanecarbothioyl)-2-[[cyclopropanecarbothioyl(methyl)amino]sulfamoyl]-N'-methyl-3-(propan-2-ylamino)prop-2-enehydrazide?
The IUPAC name of N'-(cyclopropanecarbothioyl)-2-[[cyclopropanecarbothioyl(methyl)amino]sulfamoyl]-N'-methyl-3-(propan-2-ylamino)prop-2-enehydrazide (CID 87109121) is N'-(cyclopropanecarbothioyl)-2-[[cyclopropanecarbothioyl(methyl)amino]sulfamoyl]-N'-methyl-3-(propan-2-ylamino)prop-2-enehydrazide.
What is the SMILES notation for N'-(cyclopropanecarbothioyl)-2-[[cyclopropanecarbothioyl(methyl)amino]sulfamoyl]-N'-methyl-3-(propan-2-ylamino)prop-2-enehydrazide?
The canonical SMILES for N'-(cyclopropanecarbothioyl)-2-[[cyclopropanecarbothioyl(methyl)amino]sulfamoyl]-N'-methyl-3-(propan-2-ylamino)prop-2-enehydrazide is CC(C)NC=C(C(=O)NN(C)C(=S)C1CC1)S(=O)(=O)NN(C)C(=S)C1CC1.
What is the InChIKey of N'-(cyclopropanecarbothioyl)-2-[[cyclopropanecarbothioyl(methyl)amino]sulfamoyl]-N'-methyl-3-(propan-2-ylamino)prop-2-enehydrazide?
The InChIKey is QEVIXKXKBVRCQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N5O3S3/c1-10(2)17-9-13(14(22)18-20(3)15(25)11-5-6-11)27(23,24)19-21(4)16(26)12-7-8-12/h9-12,17,19H,5-8H2,1-4H3,(H,18,22).
What are the key properties of N'-(cyclopropanecarbothioyl)-2-[[cyclopropanecarbothioyl(methyl)amino]sulfamoyl]-N'-methyl-3-(propan-2-ylamino)prop-2-enehydrazide?
N'-(cyclopropanecarbothioyl)-2-[[cyclopropanecarbothioyl(methyl)amino]sulfamoyl]-N'-methyl-3-(propan-2-ylamino)prop-2-enehydrazide has a molecular weight of 433.63 g/mol, XLogP of 1.03, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(cyclopropanecarbothioyl)-2-[[cyclopropanecarbothioyl(methyl)amino]sulfamoyl]-N'-methyl-3-(propan-2-ylamino)prop-2-enehydrazide is sourced from PubChem (CID 87109121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).