1-(naphthalen-1-ylmethyl)-3-propan-2-ylthiourea

C15H18N2S — CID 115596941

IUPAC1-(naphthalen-1-ylmethyl)-3-propan-2-ylthiourea
SMILESCC(C)NC(=S)NCc1cccc2ccccc12
InChIInChI=1S/C15H18N2S/c1-11(2)17-15(18)16-10-13-8-5-7-12-6-3-4-9-14(12)13/h3-9,11H,10H2,1-2H3,(H2,16,17,18)
InChIKeyFTAGPUJLCVMXGZ-UHFFFAOYSA-N
MW258.39 g/mol
LogP3.21
Rot. Bonds3

About 1-(naphthalen-1-ylmethyl)-3-propan-2-ylthiourea

1-(naphthalen-1-ylmethyl)-3-propan-2-ylthiourea (PubChem CID 115596941) has the molecular formula C15H18N2S and a molecular weight of 258.39 g/mol. Its IUPAC name is 1-(naphthalen-1-ylmethyl)-3-propan-2-ylthiourea.

Molecular Properties

Compound Name1-(naphthalen-1-ylmethyl)-3-propan-2-ylthiourea
PubChem CID115596941
Molecular FormulaC15H18N2S
Molecular Weight258.39 g/mol
Exact Mass258.12
IUPAC Name1-(naphthalen-1-ylmethyl)-3-propan-2-ylthiourea
SMILESCC(C)NC(=S)NCc1cccc2ccccc12
InChIInChI=1S/C15H18N2S/c1-11(2)17-15(18)16-10-13-8-5-7-12-6-3-4-9-14(12)13/h3-9,11H,10H2,1-2H3,(H2,16,17,18)
InChIKeyFTAGPUJLCVMXGZ-UHFFFAOYSA-N
XLogP3.21
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.39
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-N-(naphthalen-1-ylmethyl)-1-N'-propan-2-ylethene-1,1-diamine
CID 122547209
2-methyl-1-(naphthalen-1-ylmethyl)-3-propan-2-ylguanidine
CID 111125819
1-(naphthalen-1-ylmethyl)-3-propylthiourea
CID 115596938
1-(naphthalen-1-ylmethyl)-3-(2,4,4-trimethylpentan-2-yl)thiourea
CID 5170710
1-N-methyl-1-N'-(naphthalen-1-ylmethyl)ethene-1,1-diamine
CID 142138945
1-(1-hydroxypropan-2-yl)-3-(naphthalen-1-ylmethyl)urea
CID 110910304
3-methyl-5-(naphthalen-1-ylmethylamino)-5-oxopentanoic acid
CID 62965446
1-(naphthalen-1-ylmethyl)-3-(pyridin-3-ylmethyl)thiourea
CID 23822085
1-(naphthalen-1-ylmethyl)-3-(2-phenylphenyl)thiourea
CID 3783998
N-(naphthalen-1-ylmethyl)-4-(propan-2-ylamino)butanamide
CID 62369293
2-methyl-3-(methylamino)-N-(naphthalen-1-ylmethyl)propanamide;hydrochloride
CID 119709567
1-[(1,3-diphenylpyrazol-4-yl)methyl]-3-propan-2-ylthiourea
CID 17381877

Frequently Asked Questions

What is the IUPAC name of 1-(naphthalen-1-ylmethyl)-3-propan-2-ylthiourea?
The IUPAC name of 1-(naphthalen-1-ylmethyl)-3-propan-2-ylthiourea (CID 115596941) is 1-(naphthalen-1-ylmethyl)-3-propan-2-ylthiourea.
What is the SMILES notation for 1-(naphthalen-1-ylmethyl)-3-propan-2-ylthiourea?
The canonical SMILES for 1-(naphthalen-1-ylmethyl)-3-propan-2-ylthiourea is CC(C)NC(=S)NCc1cccc2ccccc12.
What is the InChIKey of 1-(naphthalen-1-ylmethyl)-3-propan-2-ylthiourea?
The InChIKey is FTAGPUJLCVMXGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2S/c1-11(2)17-15(18)16-10-13-8-5-7-12-6-3-4-9-14(12)13/h3-9,11H,10H2,1-2H3,(H2,16,17,18).
What are the key properties of 1-(naphthalen-1-ylmethyl)-3-propan-2-ylthiourea?
1-(naphthalen-1-ylmethyl)-3-propan-2-ylthiourea has a molecular weight of 258.39 g/mol, XLogP of 3.21, 3 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-propan-2-ylthiourea is sourced from PubChem (CID 115596941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).