1-prop-2-enyl-3-[[(2S)-tridecan-2-yl]carbamothioylamino]thiourea

C18H36N4S2 — CID 98132831

IUPAC1-prop-2-enyl-3-[[(2S)-tridecan-2-yl]carbamothioylamino]thiourea
SMILESC=CCNC(=S)NNC(=S)N[C@@H](C)CCCCCCCCCCC
InChIInChI=1S/C18H36N4S2/c1-4-6-7-8-9-10-11-12-13-14-16(3)20-18(24)22-21-17(23)19-15-5-2/h5,16H,2,4,6-15H2,1,3H3,(H2,19,21,23)(H2,20,22,24)/t16-/m0/s1
InChIKeyXPDYXQKVBYSDFJ-INIZCTEOSA-N
MW372.65 g/mol
LogP4.32
Rot. Bonds13

About 1-prop-2-enyl-3-[[(2S)-tridecan-2-yl]carbamothioylamino]thiourea

1-prop-2-enyl-3-[[(2S)-tridecan-2-yl]carbamothioylamino]thiourea (PubChem CID 98132831) has the molecular formula C18H36N4S2 and a molecular weight of 372.65 g/mol. Its IUPAC name is 1-prop-2-enyl-3-[[(2S)-tridecan-2-yl]carbamothioylamino]thiourea.

Molecular Properties

Compound Name1-prop-2-enyl-3-[[(2S)-tridecan-2-yl]carbamothioylamino]thiourea
PubChem CID98132831
Molecular FormulaC18H36N4S2
Molecular Weight372.65 g/mol
Exact Mass372.24
IUPAC Name1-prop-2-enyl-3-[[(2S)-tridecan-2-yl]carbamothioylamino]thiourea
SMILESC=CCNC(=S)NNC(=S)N[C@@H](C)CCCCCCCCCCC
InChIInChI=1S/C18H36N4S2/c1-4-6-7-8-9-10-11-12-13-14-16(3)20-18(24)22-21-17(23)19-15-5-2/h5,16H,2,4,6-15H2,1,3H3,(H2,19,21,23)(H2,20,22,24)/t16-/m0/s1
InChIKeyXPDYXQKVBYSDFJ-INIZCTEOSA-N
XLogP4.32
TPSA48.12 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.65
LogP ≤ 54.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-[(2S)-but-3-en-2-yl]-3-[[(2S)-tridecan-2-yl]carbamothioylamino]thiourea
CID 98132830
N-octan-2-yl-2-(prop-2-enylamino)acetamide
CID 78914237
1-amino-3-octan-2-ylthiourea
CID 61480356
1-butyl-3-heptan-2-ylthiourea
CID 19650957
tetradecan-2-ylthiourea
CID 21132755
N-heptan-2-yl-2-(prop-2-enylamino)acetamide
CID 78914226
2-pentyl-N-prop-2-enylundecanamide
CID 5180097
N-heptan-2-yldodecanamide
CID 3484810
N-octadecan-2-ylhexadecanamide
CID 87600664
sulfane;N-tetradecan-2-ylprop-2-enamide
CID 161423391
CID 172681063
CID 172681063
N-heptan-2-ylhept-6-enamide
CID 166754138

Frequently Asked Questions

What is the IUPAC name of 1-prop-2-enyl-3-[[(2S)-tridecan-2-yl]carbamothioylamino]thiourea?
The IUPAC name of 1-prop-2-enyl-3-[[(2S)-tridecan-2-yl]carbamothioylamino]thiourea (CID 98132831) is 1-prop-2-enyl-3-[[(2S)-tridecan-2-yl]carbamothioylamino]thiourea.
What is the SMILES notation for 1-prop-2-enyl-3-[[(2S)-tridecan-2-yl]carbamothioylamino]thiourea?
The canonical SMILES for 1-prop-2-enyl-3-[[(2S)-tridecan-2-yl]carbamothioylamino]thiourea is C=CCNC(=S)NNC(=S)N[C@@H](C)CCCCCCCCCCC.
What is the InChIKey of 1-prop-2-enyl-3-[[(2S)-tridecan-2-yl]carbamothioylamino]thiourea?
The InChIKey is XPDYXQKVBYSDFJ-INIZCTEOSA-N. The full InChI is InChI=1S/C18H36N4S2/c1-4-6-7-8-9-10-11-12-13-14-16(3)20-18(24)22-21-17(23)19-15-5-2/h5,16H,2,4,6-15H2,1,3H3,(H2,19,21,23)(H2,20,22,24)/t16-/m0/s1.
What are the key properties of 1-prop-2-enyl-3-[[(2S)-tridecan-2-yl]carbamothioylamino]thiourea?
1-prop-2-enyl-3-[[(2S)-tridecan-2-yl]carbamothioylamino]thiourea has a molecular weight of 372.65 g/mol, XLogP of 4.32, 13 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-prop-2-enyl-3-[[(2S)-tridecan-2-yl]carbamothioylamino]thiourea is sourced from PubChem (CID 98132831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).