3-(3-carbamothioylphenyl)-1,1-diethylurea

C12H17N3OS — CID 79162256

IUPAC3-(3-carbamothioylphenyl)-1,1-diethylurea
SMILESCCN(CC)C(=O)Nc1cccc(C(N)=S)c1
InChIInChI=1S/C12H17N3OS/c1-3-15(4-2)12(16)14-10-7-5-6-9(8-10)11(13)17/h5-8H,3-4H2,1-2H3,(H2,13,17)(H,14,16)
InChIKeyLNHUQYIOLWYGTD-UHFFFAOYSA-N
MW251.36 g/mol
LogP2.19
Rot. Bonds4

About 3-(3-carbamothioylphenyl)-1,1-diethylurea

3-(3-carbamothioylphenyl)-1,1-diethylurea (PubChem CID 79162256) has the molecular formula C12H17N3OS and a molecular weight of 251.36 g/mol. Its IUPAC name is 3-(3-carbamothioylphenyl)-1,1-diethylurea.

Molecular Properties

Compound Name3-(3-carbamothioylphenyl)-1,1-diethylurea
PubChem CID79162256
Molecular FormulaC12H17N3OS
Molecular Weight251.36 g/mol
Exact Mass251.11
IUPAC Name3-(3-carbamothioylphenyl)-1,1-diethylurea
SMILESCCN(CC)C(=O)Nc1cccc(C(N)=S)c1
InChIInChI=1S/C12H17N3OS/c1-3-15(4-2)12(16)14-10-7-5-6-9(8-10)11(13)17/h5-8H,3-4H2,1-2H3,(H2,13,17)(H,14,16)
InChIKeyLNHUQYIOLWYGTD-UHFFFAOYSA-N
XLogP2.19
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.36
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[(3-carbamoylphenyl)carbamoyl-ethylamino]-2-methylpropanoic acid
CID 107809460
2-[butan-2-yl(methyl)amino]-N-(3-carbamothioylphenyl)acetamide
CID 43272948
N-(3-carbamothioylphenyl)-4-[ethyl(propan-2-yl)amino]butanamide
CID 43265794
N-(3-carbamothioylphenyl)-2-[ethyl(2-methoxyethyl)amino]acetamide
CID 61448387
3-carbamothioyl-N-(3-carbamoylphenyl)benzamide
CID 107811391
N-(3-carbamothioylphenyl)-3,5-dimethylbenzamide
CID 24707336
N-(3-carbamothioylphenyl)-3-methoxypropanamide
CID 24705451
N-(3-carbamothioylphenyl)-2-[propan-2-yl(propyl)amino]acetamide
CID 43269592
N-(3-carbamothioylphenyl)-3-ethyl-1-methylpyrazole-5-carboxamide
CID 66119749
N-(3-carbamothioylphenyl)-3,3,3-trifluoropropanamide
CID 24692503
N-(3-carbamothioylphenyl)-2-[(2-methylpropan-2-yl)oxy]acetamide
CID 29002289
N-(3-carbamothioylphenyl)-2-propan-2-yloxyacetamide
CID 24707621

Frequently Asked Questions

What is the IUPAC name of 3-(3-carbamothioylphenyl)-1,1-diethylurea?
The IUPAC name of 3-(3-carbamothioylphenyl)-1,1-diethylurea (CID 79162256) is 3-(3-carbamothioylphenyl)-1,1-diethylurea.
What is the SMILES notation for 3-(3-carbamothioylphenyl)-1,1-diethylurea?
The canonical SMILES for 3-(3-carbamothioylphenyl)-1,1-diethylurea is CCN(CC)C(=O)Nc1cccc(C(N)=S)c1.
What is the InChIKey of 3-(3-carbamothioylphenyl)-1,1-diethylurea?
The InChIKey is LNHUQYIOLWYGTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3OS/c1-3-15(4-2)12(16)14-10-7-5-6-9(8-10)11(13)17/h5-8H,3-4H2,1-2H3,(H2,13,17)(H,14,16).
What are the key properties of 3-(3-carbamothioylphenyl)-1,1-diethylurea?
3-(3-carbamothioylphenyl)-1,1-diethylurea has a molecular weight of 251.36 g/mol, XLogP of 2.19, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-carbamothioylphenyl)-1,1-diethylurea is sourced from PubChem (CID 79162256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).