1,4-diisothiocyanatobenzene;1-(4-isothiocyanatophenyl)-3-propan-2-ylthiourea;propan-2-amine

C22H26N6S4 — CID 158562097

IUPAC1,4-diisothiocyanatobenzene;1-(4-isothiocyanatophenyl)-3-propan-2-ylthiourea;propan-2-amine
SMILESCC(C)N.CC(C)NC(=S)Nc1ccc(N=C=S)cc1.S=C=Nc1ccc(N=C=S)cc1
InChIInChI=1S/C11H13N3S2.C8H4N2S2.C3H9N/c1-8(2)13-11(16)14-10-5-3-9(4-6-10)12-7-15;11-5-9-7-1-2-8(4-3-7)10-6-12;1-3(2)4/h3-6,8H,1-2H3,(H2,13,14,16);1-4H;3H,4H2,1-2H3
InChIKeyHQZXKLPHHWEBIT-UHFFFAOYSA-N
MW502.76 g/mol
LogP6.62
Rot. Bonds5

About 1,4-diisothiocyanatobenzene;1-(4-isothiocyanatophenyl)-3-propan-2-ylthiourea;propan-2-amine

1,4-diisothiocyanatobenzene;1-(4-isothiocyanatophenyl)-3-propan-2-ylthiourea;propan-2-amine (PubChem CID 158562097) has the molecular formula C22H26N6S4 and a molecular weight of 502.76 g/mol. Its IUPAC name is 1,4-diisothiocyanatobenzene;1-(4-isothiocyanatophenyl)-3-propan-2-ylthiourea;propan-2-amine.

Molecular Properties

Compound Name1,4-diisothiocyanatobenzene;1-(4-isothiocyanatophenyl)-3-propan-2-ylthiourea;propan-2-amine
PubChem CID158562097
Molecular FormulaC22H26N6S4
Molecular Weight502.76 g/mol
Exact Mass502.11
IUPAC Name1,4-diisothiocyanatobenzene;1-(4-isothiocyanatophenyl)-3-propan-2-ylthiourea;propan-2-amine
SMILESCC(C)N.CC(C)NC(=S)Nc1ccc(N=C=S)cc1.S=C=Nc1ccc(N=C=S)cc1
InChIInChI=1S/C11H13N3S2.C8H4N2S2.C3H9N/c1-8(2)13-11(16)14-10-5-3-9(4-6-10)12-7-15;11-5-9-7-1-2-8(4-3-7)10-6-12;1-3(2)4/h3-6,8H,1-2H3,(H2,13,14,16);1-4H;3H,4H2,1-2H3
InChIKeyHQZXKLPHHWEBIT-UHFFFAOYSA-N
XLogP6.62
TPSA87.16 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.76
LogP ≤ 56.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-propan-2-yl-3-[4-(propan-2-ylcarbamothioylamino)phenyl]thiourea
CID 163289921
1-(4-aminophenyl)-3-propan-2-ylthiourea
CID 127512873
1-ethyl-3-(4-isothiocyanatophenyl)thiourea
CID 89375970
1-(4-methoxyphenyl)-3-propan-2-ylthiourea;sulfane
CID 159797828
1-[3-[dihydroxy(methyl)silyl]propyl]-3-(4-isothiocyanatophenyl)thiourea
CID 134966919
1-propan-2-yl-3-(4-propoxyphenyl)thiourea
CID 113345148
1-[4-(4-methyl-2-sulfanylidenepentyl)phenyl]-3-propan-2-ylthiourea
CID 167584913
1-[4-[ethyl(propan-2-yl)amino]phenyl]-3-propan-2-ylthiourea
CID 8616060
propan-2-yl 4-(propan-2-ylcarbamothioylamino)benzoate
CID 8654493
1-[4-[4-(2-methylbutan-2-yl)phenoxy]phenyl]-3-propan-2-ylthiourea
CID 23847644
1-[4-(4-methyl-2-propan-2-ylpentyl)phenyl]-3-propan-2-ylthiourea
CID 155766811
1-(3-cyano-4-fluorophenyl)-3-propan-2-ylthiourea
CID 115609909

Frequently Asked Questions

What is the IUPAC name of 1,4-diisothiocyanatobenzene;1-(4-isothiocyanatophenyl)-3-propan-2-ylthiourea;propan-2-amine?
The IUPAC name of 1,4-diisothiocyanatobenzene;1-(4-isothiocyanatophenyl)-3-propan-2-ylthiourea;propan-2-amine (CID 158562097) is 1,4-diisothiocyanatobenzene;1-(4-isothiocyanatophenyl)-3-propan-2-ylthiourea;propan-2-amine.
What is the SMILES notation for 1,4-diisothiocyanatobenzene;1-(4-isothiocyanatophenyl)-3-propan-2-ylthiourea;propan-2-amine?
The canonical SMILES for 1,4-diisothiocyanatobenzene;1-(4-isothiocyanatophenyl)-3-propan-2-ylthiourea;propan-2-amine is CC(C)N.CC(C)NC(=S)Nc1ccc(N=C=S)cc1.S=C=Nc1ccc(N=C=S)cc1.
What is the InChIKey of 1,4-diisothiocyanatobenzene;1-(4-isothiocyanatophenyl)-3-propan-2-ylthiourea;propan-2-amine?
The InChIKey is HQZXKLPHHWEBIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3S2.C8H4N2S2.C3H9N/c1-8(2)13-11(16)14-10-5-3-9(4-6-10)12-7-15;11-5-9-7-1-2-8(4-3-7)10-6-12;1-3(2)4/h3-6,8H,1-2H3,(H2,13,14,16);1-4H;3H,4H2,1-2H3.
What are the key properties of 1,4-diisothiocyanatobenzene;1-(4-isothiocyanatophenyl)-3-propan-2-ylthiourea;propan-2-amine?
1,4-diisothiocyanatobenzene;1-(4-isothiocyanatophenyl)-3-propan-2-ylthiourea;propan-2-amine has a molecular weight of 502.76 g/mol, XLogP of 6.62, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-diisothiocyanatobenzene;1-(4-isothiocyanatophenyl)-3-propan-2-ylthiourea;propan-2-amine is sourced from PubChem (CID 158562097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).