1,1-dimethyl-3-(naphthalen-2-ylcarbamothioyl)thiourea

C14H15N3S2 — CID 3004012

IUPAC1,1-dimethyl-3-(naphthalen-2-ylcarbamothioyl)thiourea
SMILESCN(C)C(=S)NC(=S)Nc1ccc2ccccc2c1
InChIInChI=1S/C14H15N3S2/c1-17(2)14(19)16-13(18)15-12-8-7-10-5-3-4-6-11(10)9-12/h3-9H,1-2H3,(H2,15,16,18,19)
InChIKeyVKRQERUBXPLFCD-UHFFFAOYSA-N
MW289.43 g/mol
LogP2.97
Rot. Bonds1

About 1,1-dimethyl-3-(naphthalen-2-ylcarbamothioyl)thiourea

1,1-dimethyl-3-(naphthalen-2-ylcarbamothioyl)thiourea (PubChem CID 3004012) has the molecular formula C14H15N3S2 and a molecular weight of 289.43 g/mol. Its IUPAC name is 1,1-dimethyl-3-(naphthalen-2-ylcarbamothioyl)thiourea.

Molecular Properties

Compound Name1,1-dimethyl-3-(naphthalen-2-ylcarbamothioyl)thiourea
PubChem CID3004012
Molecular FormulaC14H15N3S2
Molecular Weight289.43 g/mol
Exact Mass289.07
IUPAC Name1,1-dimethyl-3-(naphthalen-2-ylcarbamothioyl)thiourea
SMILESCN(C)C(=S)NC(=S)Nc1ccc2ccccc2c1
InChIInChI=1S/C14H15N3S2/c1-17(2)14(19)16-13(18)15-12-8-7-10-5-3-4-6-11(10)9-12/h3-9H,1-2H3,(H2,15,16,18,19)
InChIKeyVKRQERUBXPLFCD-UHFFFAOYSA-N
XLogP2.97
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.43
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,1-dimethyl-3-(naphthalen-2-ylcarbamothioyl)thiourea?
The IUPAC name of 1,1-dimethyl-3-(naphthalen-2-ylcarbamothioyl)thiourea (CID 3004012) is 1,1-dimethyl-3-(naphthalen-2-ylcarbamothioyl)thiourea.
What is the SMILES notation for 1,1-dimethyl-3-(naphthalen-2-ylcarbamothioyl)thiourea?
The canonical SMILES for 1,1-dimethyl-3-(naphthalen-2-ylcarbamothioyl)thiourea is CN(C)C(=S)NC(=S)Nc1ccc2ccccc2c1.
What is the InChIKey of 1,1-dimethyl-3-(naphthalen-2-ylcarbamothioyl)thiourea?
The InChIKey is VKRQERUBXPLFCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3S2/c1-17(2)14(19)16-13(18)15-12-8-7-10-5-3-4-6-11(10)9-12/h3-9H,1-2H3,(H2,15,16,18,19).
What are the key properties of 1,1-dimethyl-3-(naphthalen-2-ylcarbamothioyl)thiourea?
1,1-dimethyl-3-(naphthalen-2-ylcarbamothioyl)thiourea has a molecular weight of 289.43 g/mol, XLogP of 2.97, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dimethyl-3-(naphthalen-2-ylcarbamothioyl)thiourea is sourced from PubChem (CID 3004012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).