methyl N-[(propan-2-ylcarbamoylamino)-prop-2-ynylsulfanylmethylidene]carbamate

C10H15N3O3S — CID 54531494

IUPACmethyl N-[(propan-2-ylcarbamoylamino)-prop-2-ynylsulfanylmethylidene]carbamate
SMILESC#CCSC(=NC(=O)OC)NC(=O)NC(C)C
InChIInChI=1S/C10H15N3O3S/c1-5-6-17-9(13-10(15)16-4)12-8(14)11-7(2)3/h1,7H,6H2,2-4H3,(H2,11,12,13,14,15)
InChIKeyYWWOMUQDIUEVMI-UHFFFAOYSA-N
MW257.31 g/mol
LogP1.18
Rot. Bonds2

About methyl N-[(propan-2-ylcarbamoylamino)-prop-2-ynylsulfanylmethylidene]carbamate

methyl N-[(propan-2-ylcarbamoylamino)-prop-2-ynylsulfanylmethylidene]carbamate (PubChem CID 54531494) has the molecular formula C10H15N3O3S and a molecular weight of 257.31 g/mol. Its IUPAC name is methyl N-[(propan-2-ylcarbamoylamino)-prop-2-ynylsulfanylmethylidene]carbamate.

Molecular Properties

Compound Namemethyl N-[(propan-2-ylcarbamoylamino)-prop-2-ynylsulfanylmethylidene]carbamate
PubChem CID54531494
Molecular FormulaC10H15N3O3S
Molecular Weight257.31 g/mol
Exact Mass257.08
IUPAC Namemethyl N-[(propan-2-ylcarbamoylamino)-prop-2-ynylsulfanylmethylidene]carbamate
SMILESC#CCSC(=NC(=O)OC)NC(=O)NC(C)C
InChIInChI=1S/C10H15N3O3S/c1-5-6-17-9(13-10(15)16-4)12-8(14)11-7(2)3/h1,7H,6H2,2-4H3,(H2,11,12,13,14,15)
InChIKeyYWWOMUQDIUEVMI-UHFFFAOYSA-N
XLogP1.18
TPSA79.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.31
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl N-[(propan-2-ylcarbamoylamino)-prop-2-ynylsulfanylmethylidene]carbamate?
The IUPAC name of methyl N-[(propan-2-ylcarbamoylamino)-prop-2-ynylsulfanylmethylidene]carbamate (CID 54531494) is methyl N-[(propan-2-ylcarbamoylamino)-prop-2-ynylsulfanylmethylidene]carbamate.
What is the SMILES notation for methyl N-[(propan-2-ylcarbamoylamino)-prop-2-ynylsulfanylmethylidene]carbamate?
The canonical SMILES for methyl N-[(propan-2-ylcarbamoylamino)-prop-2-ynylsulfanylmethylidene]carbamate is C#CCSC(=NC(=O)OC)NC(=O)NC(C)C.
What is the InChIKey of methyl N-[(propan-2-ylcarbamoylamino)-prop-2-ynylsulfanylmethylidene]carbamate?
The InChIKey is YWWOMUQDIUEVMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N3O3S/c1-5-6-17-9(13-10(15)16-4)12-8(14)11-7(2)3/h1,7H,6H2,2-4H3,(H2,11,12,13,14,15).
What are the key properties of methyl N-[(propan-2-ylcarbamoylamino)-prop-2-ynylsulfanylmethylidene]carbamate?
methyl N-[(propan-2-ylcarbamoylamino)-prop-2-ynylsulfanylmethylidene]carbamate has a molecular weight of 257.31 g/mol, XLogP of 1.18, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(propan-2-ylcarbamoylamino)-prop-2-ynylsulfanylmethylidene]carbamate is sourced from PubChem (CID 54531494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).