methyl 2-[4-[(cyclopropanecarbonylamino)carbamothioylamino]phenyl]acetate

C14H17N3O3S — CID 2003556

IUPACmethyl 2-[4-[(cyclopropanecarbonylamino)carbamothioylamino]phenyl]acetate
SMILESCOC(=O)Cc1ccc(NC(=S)NNC(=O)C2CC2)cc1
InChIInChI=1S/C14H17N3O3S/c1-20-12(18)8-9-2-6-11(7-3-9)15-14(21)17-16-13(19)10-4-5-10/h2-3,6-7,10H,4-5,8H2,1H3,(H,16,19)(H2,15,17,21)
InChIKeyMPWVFKSBXKVYRJ-UHFFFAOYSA-N
MW307.38 g/mol
LogP1.13
Rot. Bonds4

About methyl 2-[4-[(cyclopropanecarbonylamino)carbamothioylamino]phenyl]acetate

methyl 2-[4-[(cyclopropanecarbonylamino)carbamothioylamino]phenyl]acetate (PubChem CID 2003556) has the molecular formula C14H17N3O3S and a molecular weight of 307.38 g/mol. Its IUPAC name is methyl 2-[4-[(cyclopropanecarbonylamino)carbamothioylamino]phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[(cyclopropanecarbonylamino)carbamothioylamino]phenyl]acetate
PubChem CID2003556
Molecular FormulaC14H17N3O3S
Molecular Weight307.38 g/mol
Exact Mass307.10
IUPAC Namemethyl 2-[4-[(cyclopropanecarbonylamino)carbamothioylamino]phenyl]acetate
SMILESCOC(=O)Cc1ccc(NC(=S)NNC(=O)C2CC2)cc1
InChIInChI=1S/C14H17N3O3S/c1-20-12(18)8-9-2-6-11(7-3-9)15-14(21)17-16-13(19)10-4-5-10/h2-3,6-7,10H,4-5,8H2,1H3,(H,16,19)(H2,15,17,21)
InChIKeyMPWVFKSBXKVYRJ-UHFFFAOYSA-N
XLogP1.13
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.38
LogP ≤ 51.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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 2-[4-[(cyclopropanecarbonylamino)carbamothioylamino]phenyl]acetate?
The IUPAC name of methyl 2-[4-[(cyclopropanecarbonylamino)carbamothioylamino]phenyl]acetate (CID 2003556) is methyl 2-[4-[(cyclopropanecarbonylamino)carbamothioylamino]phenyl]acetate.
What is the SMILES notation for methyl 2-[4-[(cyclopropanecarbonylamino)carbamothioylamino]phenyl]acetate?
The canonical SMILES for methyl 2-[4-[(cyclopropanecarbonylamino)carbamothioylamino]phenyl]acetate is COC(=O)Cc1ccc(NC(=S)NNC(=O)C2CC2)cc1.
What is the InChIKey of methyl 2-[4-[(cyclopropanecarbonylamino)carbamothioylamino]phenyl]acetate?
The InChIKey is MPWVFKSBXKVYRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O3S/c1-20-12(18)8-9-2-6-11(7-3-9)15-14(21)17-16-13(19)10-4-5-10/h2-3,6-7,10H,4-5,8H2,1H3,(H,16,19)(H2,15,17,21).
What are the key properties of methyl 2-[4-[(cyclopropanecarbonylamino)carbamothioylamino]phenyl]acetate?
methyl 2-[4-[(cyclopropanecarbonylamino)carbamothioylamino]phenyl]acetate has a molecular weight of 307.38 g/mol, XLogP of 1.13, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[(cyclopropanecarbonylamino)carbamothioylamino]phenyl]acetate is sourced from PubChem (CID 2003556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).