1,3-bis(7-ethyl-2-methylundecan-4-yl)thiourea

C29H60N2S — CID 3676204

IUPAC1,3-bis(7-ethyl-2-methylundecan-4-yl)thiourea
SMILESCCCCC(CC)CCC(CC(C)C)NC(=S)NC(CCC(CC)CCCC)CC(C)C
InChIInChI=1S/C29H60N2S/c1-9-13-15-25(11-3)17-19-27(21-23(5)6)30-29(32)31-28(22-24(7)8)20-18-26(12-4)16-14-10-2/h23-28H,9-22H2,1-8H3,(H2,30,31,32)
InChIKeySMPNDAVDFRAELB-UHFFFAOYSA-N
MW468.88 g/mol
LogP9.27
Rot. Bonds20

About 1,3-bis(7-ethyl-2-methylundecan-4-yl)thiourea

1,3-bis(7-ethyl-2-methylundecan-4-yl)thiourea (PubChem CID 3676204) has the molecular formula C29H60N2S and a molecular weight of 468.88 g/mol. Its IUPAC name is 1,3-bis(7-ethyl-2-methylundecan-4-yl)thiourea.

Molecular Properties

Compound Name1,3-bis(7-ethyl-2-methylundecan-4-yl)thiourea
PubChem CID3676204
Molecular FormulaC29H60N2S
Molecular Weight468.88 g/mol
Exact Mass468.45
IUPAC Name1,3-bis(7-ethyl-2-methylundecan-4-yl)thiourea
SMILESCCCCC(CC)CCC(CC(C)C)NC(=S)NC(CCC(CC)CCCC)CC(C)C
InChIInChI=1S/C29H60N2S/c1-9-13-15-25(11-3)17-19-27(21-23(5)6)30-29(32)31-28(22-24(7)8)20-18-26(12-4)16-14-10-2/h23-28H,9-22H2,1-8H3,(H2,30,31,32)
InChIKeySMPNDAVDFRAELB-UHFFFAOYSA-N
XLogP9.27
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds20
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.88
LogP ≤ 59.27
H-Bond Donors ≤ 52
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 1,3-bis(7-ethyl-2-methylundecan-4-yl)thiourea?
The IUPAC name of 1,3-bis(7-ethyl-2-methylundecan-4-yl)thiourea (CID 3676204) is 1,3-bis(7-ethyl-2-methylundecan-4-yl)thiourea.
What is the SMILES notation for 1,3-bis(7-ethyl-2-methylundecan-4-yl)thiourea?
The canonical SMILES for 1,3-bis(7-ethyl-2-methylundecan-4-yl)thiourea is CCCCC(CC)CCC(CC(C)C)NC(=S)NC(CCC(CC)CCCC)CC(C)C.
What is the InChIKey of 1,3-bis(7-ethyl-2-methylundecan-4-yl)thiourea?
The InChIKey is SMPNDAVDFRAELB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H60N2S/c1-9-13-15-25(11-3)17-19-27(21-23(5)6)30-29(32)31-28(22-24(7)8)20-18-26(12-4)16-14-10-2/h23-28H,9-22H2,1-8H3,(H2,30,31,32).
What are the key properties of 1,3-bis(7-ethyl-2-methylundecan-4-yl)thiourea?
1,3-bis(7-ethyl-2-methylundecan-4-yl)thiourea has a molecular weight of 468.88 g/mol, XLogP of 9.27, 20 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(7-ethyl-2-methylundecan-4-yl)thiourea is sourced from PubChem (CID 3676204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).