1-(naphthalen-1-ylmethyl)-3-(2,4,4-trimethylpentan-2-yl)thiourea

C20H28N2S — CID 5170710

IUPAC1-(naphthalen-1-ylmethyl)-3-(2,4,4-trimethylpentan-2-yl)thiourea
SMILESCC(C)(C)CC(C)(C)NC(=S)NCc1cccc2ccccc12
InChIInChI=1S/C20H28N2S/c1-19(2,3)14-20(4,5)22-18(23)21-13-16-11-8-10-15-9-6-7-12-17(15)16/h6-12H,13-14H2,1-5H3,(H2,21,22,23)
InChIKeyCEMVYNJOUZEIGJ-UHFFFAOYSA-N
MW328.52 g/mol
LogP5.02
Rot. Bonds4

About 1-(naphthalen-1-ylmethyl)-3-(2,4,4-trimethylpentan-2-yl)thiourea

1-(naphthalen-1-ylmethyl)-3-(2,4,4-trimethylpentan-2-yl)thiourea (PubChem CID 5170710) has the molecular formula C20H28N2S and a molecular weight of 328.52 g/mol. Its IUPAC name is 1-(naphthalen-1-ylmethyl)-3-(2,4,4-trimethylpentan-2-yl)thiourea.

Molecular Properties

Compound Name1-(naphthalen-1-ylmethyl)-3-(2,4,4-trimethylpentan-2-yl)thiourea
PubChem CID5170710
Molecular FormulaC20H28N2S
Molecular Weight328.52 g/mol
Exact Mass328.20
IUPAC Name1-(naphthalen-1-ylmethyl)-3-(2,4,4-trimethylpentan-2-yl)thiourea
SMILESCC(C)(C)CC(C)(C)NC(=S)NCc1cccc2ccccc12
InChIInChI=1S/C20H28N2S/c1-19(2,3)14-20(4,5)22-18(23)21-13-16-11-8-10-15-9-6-7-12-17(15)16/h6-12H,13-14H2,1-5H3,(H2,21,22,23)
InChIKeyCEMVYNJOUZEIGJ-UHFFFAOYSA-N
XLogP5.02
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.52
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-(naphthalen-1-ylmethyl)-3-(2,4,4-trimethylpentan-2-yl)thiourea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(naphthalen-1-ylmethyl)-3-propan-2-ylthiourea
CID 115596941
1-(naphthalen-1-ylmethyl)-3-propylthiourea
CID 115596938
1-[(4-chlorophenyl)methyl]-3-(2,4,4-trimethylpentan-2-yl)thiourea
CID 19652264
1-[(3,4-dihydroxyphenyl)methyl]-3-(2,4,4-trimethylpentan-2-yl)thiourea
CID 3540503
1-(1,3-benzodioxol-5-ylmethyl)-3-(2,4,4-trimethylpentan-2-yl)thiourea
CID 8669471
2-(tert-butylamino)-N-(naphthalen-1-ylmethyl)acetamide
CID 47185263
1-phthalazin-5-yl-3-(2,4,4-trimethylpentan-2-yl)thiourea
CID 3619413
1-(naphthalen-1-ylmethyl)-3-(pyridin-3-ylmethyl)thiourea
CID 23822085
1-(naphthalen-1-ylmethyl)-3-(2-phenylphenyl)thiourea
CID 3783998
1-(2-hydroxy-2-phenylpropyl)-3-(naphthalen-1-ylmethyl)urea
CID 121112095
1-N-methyl-1-N'-(naphthalen-1-ylmethyl)ethene-1,1-diamine
CID 142138945
3-(tert-butylamino)-N-(naphthalen-1-ylmethyl)propanamide
CID 62369453

Frequently Asked Questions

What is the IUPAC name of 1-(naphthalen-1-ylmethyl)-3-(2,4,4-trimethylpentan-2-yl)thiourea?
The IUPAC name of 1-(naphthalen-1-ylmethyl)-3-(2,4,4-trimethylpentan-2-yl)thiourea (CID 5170710) is 1-(naphthalen-1-ylmethyl)-3-(2,4,4-trimethylpentan-2-yl)thiourea.
What is the SMILES notation for 1-(naphthalen-1-ylmethyl)-3-(2,4,4-trimethylpentan-2-yl)thiourea?
The canonical SMILES for 1-(naphthalen-1-ylmethyl)-3-(2,4,4-trimethylpentan-2-yl)thiourea is CC(C)(C)CC(C)(C)NC(=S)NCc1cccc2ccccc12.
What is the InChIKey of 1-(naphthalen-1-ylmethyl)-3-(2,4,4-trimethylpentan-2-yl)thiourea?
The InChIKey is CEMVYNJOUZEIGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2S/c1-19(2,3)14-20(4,5)22-18(23)21-13-16-11-8-10-15-9-6-7-12-17(15)16/h6-12H,13-14H2,1-5H3,(H2,21,22,23).
What are the key properties of 1-(naphthalen-1-ylmethyl)-3-(2,4,4-trimethylpentan-2-yl)thiourea?
1-(naphthalen-1-ylmethyl)-3-(2,4,4-trimethylpentan-2-yl)thiourea has a molecular weight of 328.52 g/mol, XLogP of 5.02, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(naphthalen-1-ylmethyl)-3-(2,4,4-trimethylpentan-2-yl)thiourea is sourced from PubChem (CID 5170710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).