3-(4-propan-2-ylphenyl)-1,1-dipropylthiourea

C16H26N2S — CID 19652992

IUPAC3-(4-propan-2-ylphenyl)-1,1-dipropylthiourea
SMILESCCCN(CCC)C(=S)Nc1ccc(C(C)C)cc1
InChIInChI=1S/C16H26N2S/c1-5-11-18(12-6-2)16(19)17-15-9-7-14(8-10-15)13(3)4/h7-10,13H,5-6,11-12H2,1-4H3,(H,17,19)
InChIKeyVNIMSHFRIKOADR-UHFFFAOYSA-N
MW278.46 g/mol
LogP4.63
Rot. Bonds6

About 3-(4-propan-2-ylphenyl)-1,1-dipropylthiourea

3-(4-propan-2-ylphenyl)-1,1-dipropylthiourea (PubChem CID 19652992) has the molecular formula C16H26N2S and a molecular weight of 278.46 g/mol. Its IUPAC name is 3-(4-propan-2-ylphenyl)-1,1-dipropylthiourea.

Molecular Properties

Compound Name3-(4-propan-2-ylphenyl)-1,1-dipropylthiourea
PubChem CID19652992
Molecular FormulaC16H26N2S
Molecular Weight278.46 g/mol
Exact Mass278.18
IUPAC Name3-(4-propan-2-ylphenyl)-1,1-dipropylthiourea
SMILESCCCN(CCC)C(=S)Nc1ccc(C(C)C)cc1
InChIInChI=1S/C16H26N2S/c1-5-11-18(12-6-2)16(19)17-15-9-7-14(8-10-15)13(3)4/h7-10,13H,5-6,11-12H2,1-4H3,(H,17,19)
InChIKeyVNIMSHFRIKOADR-UHFFFAOYSA-N
XLogP4.63
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.46
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1,1-bis(2-methylpropyl)-3-(4-propan-2-ylphenyl)thiourea
CID 19653213
3-(4-butan-2-ylphenyl)-1,1-dibutylthiourea
CID 17283656
1-amino-1-(2-hydroxyethyl)-3-(4-propan-2-ylphenyl)thiourea
CID 134118658
1-butyl-1-ethyl-3-(4-propan-2-ylphenyl)urea
CID 112824402
1-benzyl-1-methyl-3-(4-propan-2-ylphenyl)thiourea
CID 8619912
3-(4-chlorophenyl)-1-[(4-methoxyphenyl)methyl]-1-[(4-propan-2-ylphenyl)methyl]thiourea
CID 4173822
3-(4-chlorophenyl)-1,1-bis(2-methylpropyl)thiourea
CID 2386179
1-[2-(dimethylamino)ethyl]-3-(4-propan-2-ylphenyl)thiourea
CID 8624818
O-methyl N-(4-propan-2-ylphenyl)carbamothioate
CID 2803934
1-[(4-bromophenyl)methyl]-1-methyl-3-(4-propan-2-ylphenyl)thiourea
CID 8682379
1,1-dibutyl-3-phenylthiourea
CID 3101699
1-decyl-3-(4-propan-2-ylphenyl)thiourea
CID 19651185

Frequently Asked Questions

What is the IUPAC name of 3-(4-propan-2-ylphenyl)-1,1-dipropylthiourea?
The IUPAC name of 3-(4-propan-2-ylphenyl)-1,1-dipropylthiourea (CID 19652992) is 3-(4-propan-2-ylphenyl)-1,1-dipropylthiourea.
What is the SMILES notation for 3-(4-propan-2-ylphenyl)-1,1-dipropylthiourea?
The canonical SMILES for 3-(4-propan-2-ylphenyl)-1,1-dipropylthiourea is CCCN(CCC)C(=S)Nc1ccc(C(C)C)cc1.
What is the InChIKey of 3-(4-propan-2-ylphenyl)-1,1-dipropylthiourea?
The InChIKey is VNIMSHFRIKOADR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2S/c1-5-11-18(12-6-2)16(19)17-15-9-7-14(8-10-15)13(3)4/h7-10,13H,5-6,11-12H2,1-4H3,(H,17,19).
What are the key properties of 3-(4-propan-2-ylphenyl)-1,1-dipropylthiourea?
3-(4-propan-2-ylphenyl)-1,1-dipropylthiourea has a molecular weight of 278.46 g/mol, XLogP of 4.63, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-propan-2-ylphenyl)-1,1-dipropylthiourea is sourced from PubChem (CID 19652992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).