1,3-di(octan-2-yl)-1,3-bis[4-(octan-2-ylamino)phenyl]thiourea

C45H78N4S — CID 19832459

IUPAC1,3-di(octan-2-yl)-1,3-bis[4-(octan-2-ylamino)phenyl]thiourea
SMILESCCCCCCC(C)Nc1ccc(N(C(=S)N(c2ccc(NC(C)CCCCCC)cc2)C(C)CCCCCC)C(C)CCCCCC)cc1
InChIInChI=1S/C45H78N4S/c1-9-13-17-21-25-37(5)46-41-29-33-43(34-30-41)48(39(7)27-23-19-15-11-3)45(50)49(40(8)28-24-20-16-12-4)44-35-31-42(32-36-44)47-38(6)26-22-18-14-10-2/h29-40,46-47H,9-28H2,1-8H3
InChIKeyBCIDNTKDFQPHBY-UHFFFAOYSA-N
MW707.21 g/mol
LogP14.54
Rot. Bonds28

About 1,3-di(octan-2-yl)-1,3-bis[4-(octan-2-ylamino)phenyl]thiourea

1,3-di(octan-2-yl)-1,3-bis[4-(octan-2-ylamino)phenyl]thiourea (PubChem CID 19832459) has the molecular formula C45H78N4S and a molecular weight of 707.21 g/mol. Its IUPAC name is 1,3-di(octan-2-yl)-1,3-bis[4-(octan-2-ylamino)phenyl]thiourea.

Molecular Properties

Compound Name1,3-di(octan-2-yl)-1,3-bis[4-(octan-2-ylamino)phenyl]thiourea
PubChem CID19832459
Molecular FormulaC45H78N4S
Molecular Weight707.21 g/mol
Exact Mass706.59
IUPAC Name1,3-di(octan-2-yl)-1,3-bis[4-(octan-2-ylamino)phenyl]thiourea
SMILESCCCCCCC(C)Nc1ccc(N(C(=S)N(c2ccc(NC(C)CCCCCC)cc2)C(C)CCCCCC)C(C)CCCCCC)cc1
InChIInChI=1S/C45H78N4S/c1-9-13-17-21-25-37(5)46-41-29-33-43(34-30-41)48(39(7)27-23-19-15-11-3)45(50)49(40(8)28-24-20-16-12-4)44-35-31-42(32-36-44)47-38(6)26-22-18-14-10-2/h29-40,46-47H,9-28H2,1-8H3
InChIKeyBCIDNTKDFQPHBY-UHFFFAOYSA-N
XLogP14.54
TPSA30.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds28
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500707.21
LogP ≤ 514.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-N,4-N-bis[(2R)-nonan-2-yl]benzene-1,4-diamine
CID 98160565
4-N,4-N-dimethyl-1-N-octan-2-ylbenzene-1,4-diamine
CID 43616946
4-N,4-N-diethyl-1-N-heptan-2-ylbenzene-1,4-diamine
CID 43680104
4-tert-butyl-N-octan-2-ylaniline
CID 43129735
4-[(dimethylamino)methyl]-N-heptan-2-ylaniline
CID 43747151
2-methyl-2-[4-(nonan-2-ylamino)phenyl]propanenitrile
CID 43674379
2-[N-ethyl-4-(hexan-2-ylamino)anilino]ethanol
CID 54866191
4-(nonan-2-ylamino)benzenesulfonamide
CID 43129810
4-nitro-N-nonan-2-ylaniline
CID 43719788
2-fluoro-4-(octan-2-ylamino)benzenecarbothioamide
CID 115368067
N-octan-2-yl-4-propylsulfonylaniline
CID 63541969
N-ethyl-4-(heptan-2-ylamino)benzamide
CID 43728460

Frequently Asked Questions

What is the IUPAC name of 1,3-di(octan-2-yl)-1,3-bis[4-(octan-2-ylamino)phenyl]thiourea?
The IUPAC name of 1,3-di(octan-2-yl)-1,3-bis[4-(octan-2-ylamino)phenyl]thiourea (CID 19832459) is 1,3-di(octan-2-yl)-1,3-bis[4-(octan-2-ylamino)phenyl]thiourea.
What is the SMILES notation for 1,3-di(octan-2-yl)-1,3-bis[4-(octan-2-ylamino)phenyl]thiourea?
The canonical SMILES for 1,3-di(octan-2-yl)-1,3-bis[4-(octan-2-ylamino)phenyl]thiourea is CCCCCCC(C)Nc1ccc(N(C(=S)N(c2ccc(NC(C)CCCCCC)cc2)C(C)CCCCCC)C(C)CCCCCC)cc1.
What is the InChIKey of 1,3-di(octan-2-yl)-1,3-bis[4-(octan-2-ylamino)phenyl]thiourea?
The InChIKey is BCIDNTKDFQPHBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H78N4S/c1-9-13-17-21-25-37(5)46-41-29-33-43(34-30-41)48(39(7)27-23-19-15-11-3)45(50)49(40(8)28-24-20-16-12-4)44-35-31-42(32-36-44)47-38(6)26-22-18-14-10-2/h29-40,46-47H,9-28H2,1-8H3.
What are the key properties of 1,3-di(octan-2-yl)-1,3-bis[4-(octan-2-ylamino)phenyl]thiourea?
1,3-di(octan-2-yl)-1,3-bis[4-(octan-2-ylamino)phenyl]thiourea has a molecular weight of 707.21 g/mol, XLogP of 14.54, 28 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-di(octan-2-yl)-1,3-bis[4-(octan-2-ylamino)phenyl]thiourea is sourced from PubChem (CID 19832459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).