N-[[N'-(4-chlorophenyl)carbamimidoyl]carbamoyl]-2-methylsulfanylacetamide

C11H13ClN4O2S — CID 135470072

IUPACN-[[N'-(4-chlorophenyl)carbamimidoyl]carbamoyl]-2-methylsulfanylacetamide
SMILESCSCC(=O)NC(=O)N/C(N)=N/c1ccc(Cl)cc1
InChIInChI=1S/C11H13ClN4O2S/c1-19-6-9(17)15-11(18)16-10(13)14-8-4-2-7(12)3-5-8/h2-5H,6H2,1H3,(H4,13,14,15,16,17,18)
InChIKeyBZIPOHFHODRGOQ-UHFFFAOYSA-N
MW300.77 g/mol
LogP1.48
Rot. Bonds3

About N-[[N'-(4-chlorophenyl)carbamimidoyl]carbamoyl]-2-methylsulfanylacetamide

N-[[N'-(4-chlorophenyl)carbamimidoyl]carbamoyl]-2-methylsulfanylacetamide (PubChem CID 135470072) has the molecular formula C11H13ClN4O2S and a molecular weight of 300.77 g/mol. Its IUPAC name is N-[[N'-(4-chlorophenyl)carbamimidoyl]carbamoyl]-2-methylsulfanylacetamide.

Molecular Properties

Compound NameN-[[N'-(4-chlorophenyl)carbamimidoyl]carbamoyl]-2-methylsulfanylacetamide
PubChem CID135470072
Molecular FormulaC11H13ClN4O2S
Molecular Weight300.77 g/mol
Exact Mass300.04
IUPAC NameN-[[N'-(4-chlorophenyl)carbamimidoyl]carbamoyl]-2-methylsulfanylacetamide
SMILESCSCC(=O)NC(=O)N/C(N)=N/c1ccc(Cl)cc1
InChIInChI=1S/C11H13ClN4O2S/c1-19-6-9(17)15-11(18)16-10(13)14-8-4-2-7(12)3-5-8/h2-5H,6H2,1H3,(H4,13,14,15,16,17,18)
InChIKeyBZIPOHFHODRGOQ-UHFFFAOYSA-N
XLogP1.48
TPSA96.58 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.77
LogP ≤ 51.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(4-chlorophenyl)-1-(diaminomethylideneamino)guanidine
CID 69017102
N-[N'-(4-chlorophenyl)carbamimidoyl]-4-(4-methylphenyl)piperazine-1-carboxamide;hydrochloride
CID 137028397
N-[N'-(4-chlorophenyl)carbamimidoyl]-4-(3,5-dichlorophenyl)piperazine-1-carboxamide;hydrochloride
CID 137028391
N-[N'-(4-tert-butylphenyl)carbamimidoyl]-2,5-dichlorobenzamide
CID 135960418
2-phenyl-N-[N'-(4-propan-2-ylphenyl)carbamimidoyl]acetamide
CID 135568517
4-chloro-N'-(4-chlorophenyl)benzenecarboximidamide
CID 11737167
3-chloro-N-[N'-(4-methoxyphenyl)carbamimidoyl]-5-methylbenzamide;propane
CID 142010859
ethyl 2-(4-chlorophenyl)imino-3,3,3-trifluoropropanoate
CID 15273554
2-(2,6-dichlorophenyl)-N-(N'-phenylcarbamimidoyl)acetamide
CID 135405955
ethyl N-[N'-[4-[4-[4-[[amino-(ethoxycarbonylamino)methylidene]amino]phenyl]phenyl]phenyl]carbamimidoyl]carbamate
CID 135909466
[N'-(4-propan-2-yloxyphenyl)carbamimidoyl]urea
CID 136937293
N-(2,5-dichlorophenyl)-2-methylsulfanylacetamide
CID 47097975

Frequently Asked Questions

What is the IUPAC name of N-[[N'-(4-chlorophenyl)carbamimidoyl]carbamoyl]-2-methylsulfanylacetamide?
The IUPAC name of N-[[N'-(4-chlorophenyl)carbamimidoyl]carbamoyl]-2-methylsulfanylacetamide (CID 135470072) is N-[[N'-(4-chlorophenyl)carbamimidoyl]carbamoyl]-2-methylsulfanylacetamide.
What is the SMILES notation for N-[[N'-(4-chlorophenyl)carbamimidoyl]carbamoyl]-2-methylsulfanylacetamide?
The canonical SMILES for N-[[N'-(4-chlorophenyl)carbamimidoyl]carbamoyl]-2-methylsulfanylacetamide is CSCC(=O)NC(=O)N/C(N)=N/c1ccc(Cl)cc1.
What is the InChIKey of N-[[N'-(4-chlorophenyl)carbamimidoyl]carbamoyl]-2-methylsulfanylacetamide?
The InChIKey is BZIPOHFHODRGOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClN4O2S/c1-19-6-9(17)15-11(18)16-10(13)14-8-4-2-7(12)3-5-8/h2-5H,6H2,1H3,(H4,13,14,15,16,17,18).
What are the key properties of N-[[N'-(4-chlorophenyl)carbamimidoyl]carbamoyl]-2-methylsulfanylacetamide?
N-[[N'-(4-chlorophenyl)carbamimidoyl]carbamoyl]-2-methylsulfanylacetamide has a molecular weight of 300.77 g/mol, XLogP of 1.48, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[N'-(4-chlorophenyl)carbamimidoyl]carbamoyl]-2-methylsulfanylacetamide is sourced from PubChem (CID 135470072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).