methyl (1Z)-N-amino-4-(propan-2-ylcarbamoylamino)benzenecarboximidothioate

C12H18N4OS — CID 146539008

IUPACmethyl (1Z)-N-amino-4-(propan-2-ylcarbamoylamino)benzenecarboximidothioate
SMILESCS/C(=N\N)c1ccc(NC(=O)NC(C)C)cc1
InChIInChI=1S/C12H18N4OS/c1-8(2)14-12(17)15-10-6-4-9(5-7-10)11(16-13)18-3/h4-8H,13H2,1-3H3,(H2,14,15,17)/b16-11-
InChIKeyGBHQSNBKCMMFDV-WJDWOHSUSA-N
MW266.37 g/mol
LogP2.20
Rot. Bonds3

About methyl (1Z)-N-amino-4-(propan-2-ylcarbamoylamino)benzenecarboximidothioate

methyl (1Z)-N-amino-4-(propan-2-ylcarbamoylamino)benzenecarboximidothioate (PubChem CID 146539008) has the molecular formula C12H18N4OS and a molecular weight of 266.37 g/mol. Its IUPAC name is methyl (1Z)-N-amino-4-(propan-2-ylcarbamoylamino)benzenecarboximidothioate.

Molecular Properties

Compound Namemethyl (1Z)-N-amino-4-(propan-2-ylcarbamoylamino)benzenecarboximidothioate
PubChem CID146539008
Molecular FormulaC12H18N4OS
Molecular Weight266.37 g/mol
Exact Mass266.12
IUPAC Namemethyl (1Z)-N-amino-4-(propan-2-ylcarbamoylamino)benzenecarboximidothioate
SMILESCS/C(=N\N)c1ccc(NC(=O)NC(C)C)cc1
InChIInChI=1S/C12H18N4OS/c1-8(2)14-12(17)15-10-6-4-9(5-7-10)11(16-13)18-3/h4-8H,13H2,1-3H3,(H2,14,15,17)/b16-11-
InChIKeyGBHQSNBKCMMFDV-WJDWOHSUSA-N
XLogP2.20
TPSA79.51 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.37
LogP ≤ 52.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-(propan-2-ylcarbamoylamino)benzamide
CID 47027880
4-acetamido-N-[4-(propan-2-ylcarbamoylamino)phenyl]benzamide
CID 38166611
1-(4-methoxyphenyl)-3-propan-2-ylurea
CID 4616042
1-[4-(1-aminoethyl)phenyl]-3-propan-2-ylurea
CID 43208686
1-(4-bromophenyl)-3-propan-2-ylurea
CID 3403454
1-propan-2-yl-3-(4-propan-2-ylsulfanylphenyl)urea
CID 110774685
N-[4-(2-methylpropanoylamino)phenyl]-4-(propan-2-ylcarbamoylamino)benzamide
CID 55824637
N-(2-aminoethyl)-4-(propan-2-ylcarbamoylamino)benzamide;hydrochloride
CID 119384323
4-methyl-N-[4-[4-(propan-2-ylcarbamoylamino)phenoxy]phenyl]benzamide
CID 143491833
4-ethyl-N-[4-(propan-2-ylcarbamoylamino)phenyl]benzamide
CID 38175728
3-amino-N-[4-(propan-2-ylcarbamoylamino)phenyl]propanamide;hydrochloride
CID 119279237
(2S)-2-amino-3,3-dimethyl-N-[4-(propan-2-ylcarbamoylamino)phenyl]butanamide
CID 119704534

Frequently Asked Questions

What is the IUPAC name of methyl (1Z)-N-amino-4-(propan-2-ylcarbamoylamino)benzenecarboximidothioate?
The IUPAC name of methyl (1Z)-N-amino-4-(propan-2-ylcarbamoylamino)benzenecarboximidothioate (CID 146539008) is methyl (1Z)-N-amino-4-(propan-2-ylcarbamoylamino)benzenecarboximidothioate.
What is the SMILES notation for methyl (1Z)-N-amino-4-(propan-2-ylcarbamoylamino)benzenecarboximidothioate?
The canonical SMILES for methyl (1Z)-N-amino-4-(propan-2-ylcarbamoylamino)benzenecarboximidothioate is CS/C(=N\N)c1ccc(NC(=O)NC(C)C)cc1.
What is the InChIKey of methyl (1Z)-N-amino-4-(propan-2-ylcarbamoylamino)benzenecarboximidothioate?
The InChIKey is GBHQSNBKCMMFDV-WJDWOHSUSA-N. The full InChI is InChI=1S/C12H18N4OS/c1-8(2)14-12(17)15-10-6-4-9(5-7-10)11(16-13)18-3/h4-8H,13H2,1-3H3,(H2,14,15,17)/b16-11-.
What are the key properties of methyl (1Z)-N-amino-4-(propan-2-ylcarbamoylamino)benzenecarboximidothioate?
methyl (1Z)-N-amino-4-(propan-2-ylcarbamoylamino)benzenecarboximidothioate has a molecular weight of 266.37 g/mol, XLogP of 2.20, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1Z)-N-amino-4-(propan-2-ylcarbamoylamino)benzenecarboximidothioate is sourced from PubChem (CID 146539008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).