3-benzyl-1,1-di(propan-2-yl)thiourea

C14H22N2S — CID 890977

IUPAC3-benzyl-1,1-di(propan-2-yl)thiourea
SMILESCC(C)N(C(=S)NCc1ccccc1)C(C)C
InChIInChI=1S/C14H22N2S/c1-11(2)16(12(3)4)14(17)15-10-13-8-6-5-7-9-13/h5-9,11-12H,10H2,1-4H3,(H,15,17)
InChIKeyMOJOSEFOLQPNRJ-UHFFFAOYSA-N
MW250.41 g/mol
LogP3.18
Rot. Bonds4

About 3-benzyl-1,1-di(propan-2-yl)thiourea

3-benzyl-1,1-di(propan-2-yl)thiourea (PubChem CID 890977) has the molecular formula C14H22N2S and a molecular weight of 250.41 g/mol. Its IUPAC name is 3-benzyl-1,1-di(propan-2-yl)thiourea.

Molecular Properties

Compound Name3-benzyl-1,1-di(propan-2-yl)thiourea
PubChem CID890977
Molecular FormulaC14H22N2S
Molecular Weight250.41 g/mol
Exact Mass250.15
IUPAC Name3-benzyl-1,1-di(propan-2-yl)thiourea
SMILESCC(C)N(C(=S)NCc1ccccc1)C(C)C
InChIInChI=1S/C14H22N2S/c1-11(2)16(12(3)4)14(17)15-10-13-8-6-5-7-9-13/h5-9,11-12H,10H2,1-4H3,(H,15,17)
InChIKeyMOJOSEFOLQPNRJ-UHFFFAOYSA-N
XLogP3.18
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.41
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 3-benzyl-1,1-di(propan-2-yl)thiourea?
The IUPAC name of 3-benzyl-1,1-di(propan-2-yl)thiourea (CID 890977) is 3-benzyl-1,1-di(propan-2-yl)thiourea.
What is the SMILES notation for 3-benzyl-1,1-di(propan-2-yl)thiourea?
The canonical SMILES for 3-benzyl-1,1-di(propan-2-yl)thiourea is CC(C)N(C(=S)NCc1ccccc1)C(C)C.
What is the InChIKey of 3-benzyl-1,1-di(propan-2-yl)thiourea?
The InChIKey is MOJOSEFOLQPNRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2S/c1-11(2)16(12(3)4)14(17)15-10-13-8-6-5-7-9-13/h5-9,11-12H,10H2,1-4H3,(H,15,17).
What are the key properties of 3-benzyl-1,1-di(propan-2-yl)thiourea?
3-benzyl-1,1-di(propan-2-yl)thiourea has a molecular weight of 250.41 g/mol, XLogP of 3.18, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-1,1-di(propan-2-yl)thiourea is sourced from PubChem (CID 890977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).