methyl 1-[3-[(cyclopropanecarbonylamino)carbamothioylamino]-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]cyclopropane-1-carboxylate

C25H36N4O4S — CID 137373217

IUPACmethyl 1-[3-[(cyclopropanecarbonylamino)carbamothioylamino]-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]cyclopropane-1-carboxylate
SMILESCOC(=O)C1(c2ccc(N(CC(C)C)C3CCOCC3)c(NC(=S)NNC(=O)C3CC3)c2)CC1
InChIInChI=1S/C25H36N4O4S/c1-16(2)15-29(19-8-12-33-13-9-19)21-7-6-18(25(10-11-25)23(31)32-3)14-20(21)26-24(34)28-27-22(30)17-4-5-17/h6-7,14,16-17,19H,4-5,8-13,15H2,1-3H3,(H,27,30)(H2,26,28,34)
InChIKeyDAUGWAGELDEXML-UHFFFAOYSA-N
MW488.65 g/mol
LogP3.26
Rot. Bonds8

About methyl 1-[3-[(cyclopropanecarbonylamino)carbamothioylamino]-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]cyclopropane-1-carboxylate

methyl 1-[3-[(cyclopropanecarbonylamino)carbamothioylamino]-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]cyclopropane-1-carboxylate (PubChem CID 137373217) has the molecular formula C25H36N4O4S and a molecular weight of 488.65 g/mol. Its IUPAC name is methyl 1-[3-[(cyclopropanecarbonylamino)carbamothioylamino]-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-[3-[(cyclopropanecarbonylamino)carbamothioylamino]-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]cyclopropane-1-carboxylate
PubChem CID137373217
Molecular FormulaC25H36N4O4S
Molecular Weight488.65 g/mol
Exact Mass488.25
IUPAC Namemethyl 1-[3-[(cyclopropanecarbonylamino)carbamothioylamino]-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]cyclopropane-1-carboxylate
SMILESCOC(=O)C1(c2ccc(N(CC(C)C)C3CCOCC3)c(NC(=S)NNC(=O)C3CC3)c2)CC1
InChIInChI=1S/C25H36N4O4S/c1-16(2)15-29(19-8-12-33-13-9-19)21-7-6-18(25(10-11-25)23(31)32-3)14-20(21)26-24(34)28-27-22(30)17-4-5-17/h6-7,14,16-17,19H,4-5,8-13,15H2,1-3H3,(H,27,30)(H2,26,28,34)
InChIKeyDAUGWAGELDEXML-UHFFFAOYSA-N
XLogP3.26
TPSA91.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.65
LogP ≤ 53.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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 methyl 1-[3-[(cyclopropanecarbonylamino)carbamothioylamino]-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]cyclopropane-1-carboxylate?
The IUPAC name of methyl 1-[3-[(cyclopropanecarbonylamino)carbamothioylamino]-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]cyclopropane-1-carboxylate (CID 137373217) is methyl 1-[3-[(cyclopropanecarbonylamino)carbamothioylamino]-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]cyclopropane-1-carboxylate.
What is the SMILES notation for methyl 1-[3-[(cyclopropanecarbonylamino)carbamothioylamino]-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]cyclopropane-1-carboxylate?
The canonical SMILES for methyl 1-[3-[(cyclopropanecarbonylamino)carbamothioylamino]-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]cyclopropane-1-carboxylate is COC(=O)C1(c2ccc(N(CC(C)C)C3CCOCC3)c(NC(=S)NNC(=O)C3CC3)c2)CC1.
What is the InChIKey of methyl 1-[3-[(cyclopropanecarbonylamino)carbamothioylamino]-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]cyclopropane-1-carboxylate?
The InChIKey is DAUGWAGELDEXML-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N4O4S/c1-16(2)15-29(19-8-12-33-13-9-19)21-7-6-18(25(10-11-25)23(31)32-3)14-20(21)26-24(34)28-27-22(30)17-4-5-17/h6-7,14,16-17,19H,4-5,8-13,15H2,1-3H3,(H,27,30)(H2,26,28,34).
What are the key properties of methyl 1-[3-[(cyclopropanecarbonylamino)carbamothioylamino]-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]cyclopropane-1-carboxylate?
methyl 1-[3-[(cyclopropanecarbonylamino)carbamothioylamino]-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]cyclopropane-1-carboxylate has a molecular weight of 488.65 g/mol, XLogP of 3.26, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[3-[(cyclopropanecarbonylamino)carbamothioylamino]-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 137373217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).