1-[[5-(4-chlorophenyl)furan-2-yl]methyl]-3-[4-[(2S)-2-methylpiperidin-1-yl]-6-[(3R)-3-methylpiperidin-1-yl]pyrimidin-2-yl]thiourea

About 1-[[5-(4-chlorophenyl)furan-2-yl]methyl]-3-[4-[(2S)-2-methylpiperidin-1-yl]-6-[(3R)-3-methylpiperidin-1-yl]pyrimidin-2-yl]thiourea

1-[[5-(4-chlorophenyl)furan-2-yl]methyl]-3-[4-[(2S)-2-methylpiperidin-1-yl]-6-[(3R)-3-methylpiperidin-1-yl]pyrimidin-2-yl]thiourea (PubChem CID 100779964) has the molecular formula C28H35ClN6OS and a molecular weight of 539.15 g/mol. Its IUPAC name is 1-[[5-(4-chlorophenyl)furan-2-yl]methyl]-3-[4-[(2S)-2-methylpiperidin-1-yl]-6-[(3R)-3-methylpiperidin-1-yl]pyrimidin-2-yl]thiourea.

Molecular Properties

Compound Name	1-[[5-(4-chlorophenyl)furan-2-yl]methyl]-3-[4-[(2S)-2-methylpiperidin-1-yl]-6-[(3R)-3-methylpiperidin-1-yl]pyrimidin-2-yl]thiourea
PubChem CID	100779964
Molecular Formula	C28H35ClN6OS
Molecular Weight	539.15 g/mol
Exact Mass	538.23
IUPAC Name	1-[[5-(4-chlorophenyl)furan-2-yl]methyl]-3-[4-[(2S)-2-methylpiperidin-1-yl]-6-[(3R)-3-methylpiperidin-1-yl]pyrimidin-2-yl]thiourea
SMILES	C[C@@H]1CCCN(c2cc(N3CCCC[C@@H]3C)nc(NC(=S)NCc3ccc(-c4ccc(Cl)cc4)o3)n2)C1
InChI	InChI=1S/C28H35ClN6OS/c1-19-6-5-14-34(18-19)25-16-26(35-15-4-3-7-20(35)2)32-27(31-25)33-28(37)30-17-23-12-13-24(36-23)21-8-10-22(29)11-9-21/h8-13,16,19-20H,3-7,14-15,17-18H2,1-2H3,(H2,30,31,32,33,37)/t19-,20+/m1/s1
InChIKey	LIUNGLCEISMZOX-UXHICEINSA-N
XLogP	6.49
TPSA	69.46 Å²
H-Bond Donors	2
H-Bond Acceptors	6
Rotatable Bonds	6
Heavy Atoms	37
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.15
LogP ≤ 5	6.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 1-[[5-(4-chlorophenyl)furan-2-yl]methyl]-3-[4-[(2S)-2-methylpiperidin-1-yl]-6-[(3R)-3-methylpiperidin-1-yl]pyrimidin-2-yl]thiourea?

The IUPAC name of 1-[[5-(4-chlorophenyl)furan-2-yl]methyl]-3-[4-[(2S)-2-methylpiperidin-1-yl]-6-[(3R)-3-methylpiperidin-1-yl]pyrimidin-2-yl]thiourea (CID 100779964) is 1-[[5-(4-chlorophenyl)furan-2-yl]methyl]-3-[4-[(2S)-2-methylpiperidin-1-yl]-6-[(3R)-3-methylpiperidin-1-yl]pyrimidin-2-yl]thiourea.

What is the SMILES notation for 1-[[5-(4-chlorophenyl)furan-2-yl]methyl]-3-[4-[(2S)-2-methylpiperidin-1-yl]-6-[(3R)-3-methylpiperidin-1-yl]pyrimidin-2-yl]thiourea?

The canonical SMILES for 1-[[5-(4-chlorophenyl)furan-2-yl]methyl]-3-[4-[(2S)-2-methylpiperidin-1-yl]-6-[(3R)-3-methylpiperidin-1-yl]pyrimidin-2-yl]thiourea is C[C@@H]1CCCN(c2cc(N3CCCC[C@@H]3C)nc(NC(=S)NCc3ccc(-c4ccc(Cl)cc4)o3)n2)C1.

What is the InChIKey of 1-[[5-(4-chlorophenyl)furan-2-yl]methyl]-3-[4-[(2S)-2-methylpiperidin-1-yl]-6-[(3R)-3-methylpiperidin-1-yl]pyrimidin-2-yl]thiourea?

The InChIKey is LIUNGLCEISMZOX-UXHICEINSA-N. The full InChI is InChI=1S/C28H35ClN6OS/c1-19-6-5-14-34(18-19)25-16-26(35-15-4-3-7-20(35)2)32-27(31-25)33-28(37)30-17-23-12-13-24(36-23)21-8-10-22(29)11-9-21/h8-13,16,19-20H,3-7,14-15,17-18H2,1-2H3,(H2,30,31,32,33,37)/t19-,20+/m1/s1.

What are the key properties of 1-[[5-(4-chlorophenyl)furan-2-yl]methyl]-3-[4-[(2S)-2-methylpiperidin-1-yl]-6-[(3R)-3-methylpiperidin-1-yl]pyrimidin-2-yl]thiourea?

1-[[5-(4-chlorophenyl)furan-2-yl]methyl]-3-[4-[(2S)-2-methylpiperidin-1-yl]-6-[(3R)-3-methylpiperidin-1-yl]pyrimidin-2-yl]thiourea has a molecular weight of 539.15 g/mol, XLogP of 6.49, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[5-(4-chlorophenyl)furan-2-yl]methyl]-3-[4-[(2S)-2-methylpiperidin-1-yl]-6-[(3R)-3-methylpiperidin-1-yl]pyrimidin-2-yl]thiourea is sourced from PubChem (CID 100779964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).