methyl 2-chloro-N-[(Z)-prop-1-enyl]prop-2-enimidothioate

C7H10ClNS — CID 138480177

IUPACmethyl 2-chloro-N-[(Z)-prop-1-enyl]prop-2-enimidothioate
SMILESC=C(Cl)/C(=N/C=C\C)SC
InChIInChI=1S/C7H10ClNS/c1-4-5-9-7(10-3)6(2)8/h4-5H,2H2,1,3H3/b5-4-,9-7-
InChIKeyXMFUPVRWMJICLV-PHSHQRSZSA-N
MW175.68 g/mol
LogP3.03
Rot. Bonds2

About methyl 2-chloro-N-[(Z)-prop-1-enyl]prop-2-enimidothioate

methyl 2-chloro-N-[(Z)-prop-1-enyl]prop-2-enimidothioate (PubChem CID 138480177) has the molecular formula C7H10ClNS and a molecular weight of 175.68 g/mol. Its IUPAC name is methyl 2-chloro-N-[(Z)-prop-1-enyl]prop-2-enimidothioate.

Molecular Properties

Compound Namemethyl 2-chloro-N-[(Z)-prop-1-enyl]prop-2-enimidothioate
PubChem CID138480177
Molecular FormulaC7H10ClNS
Molecular Weight175.68 g/mol
Exact Mass175.02
IUPAC Namemethyl 2-chloro-N-[(Z)-prop-1-enyl]prop-2-enimidothioate
SMILESC=C(Cl)/C(=N/C=C\C)SC
InChIInChI=1S/C7H10ClNS/c1-4-5-9-7(10-3)6(2)8/h4-5H,2H2,1,3H3/b5-4-,9-7-
InChIKeyXMFUPVRWMJICLV-PHSHQRSZSA-N
XLogP3.03
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.68
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-chloro-N-[(Z)-prop-1-enyl]prop-2-enimidothioate?
The IUPAC name of methyl 2-chloro-N-[(Z)-prop-1-enyl]prop-2-enimidothioate (CID 138480177) is methyl 2-chloro-N-[(Z)-prop-1-enyl]prop-2-enimidothioate.
What is the SMILES notation for methyl 2-chloro-N-[(Z)-prop-1-enyl]prop-2-enimidothioate?
The canonical SMILES for methyl 2-chloro-N-[(Z)-prop-1-enyl]prop-2-enimidothioate is C=C(Cl)/C(=N/C=C\C)SC.
What is the InChIKey of methyl 2-chloro-N-[(Z)-prop-1-enyl]prop-2-enimidothioate?
The InChIKey is XMFUPVRWMJICLV-PHSHQRSZSA-N. The full InChI is InChI=1S/C7H10ClNS/c1-4-5-9-7(10-3)6(2)8/h4-5H,2H2,1,3H3/b5-4-,9-7-.
What are the key properties of methyl 2-chloro-N-[(Z)-prop-1-enyl]prop-2-enimidothioate?
methyl 2-chloro-N-[(Z)-prop-1-enyl]prop-2-enimidothioate has a molecular weight of 175.68 g/mol, XLogP of 3.03, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-chloro-N-[(Z)-prop-1-enyl]prop-2-enimidothioate is sourced from PubChem (CID 138480177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).